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CAT: 0607-BA4599-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4599-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1155866-55-9
Form
A solid
Molecular Formula
C48H70N10O12
Molecular Weight
979.13
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at -20°C, protect from light.

Chemical Information

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid
CAS Number1155866-55-9
PubChem CID87384936
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid
Molecular FormulaC48H70N10O12
Molecular Weight979.1
XLogP-0.3
Topological Polar Surface Area337
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count13
Rotatable Bond Count26
Heavy Atom Count70
Formal Charge0
Complexity1820
SMILES
CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C48H70N10O12/c1-26(2)23-35(53-38(59)24-31-17-19-32(20-18-31)52-48(70)56-33-14-9-8-13-28(33)5)43(64)55-36(25-39(60)61)44(65)57-40(27(3)4)46(67)58-22-12-16-37(58)45(66)51-29(6)41(62)50-30(7)42(63)54-34(47(68)69)15-10-11-21-49/h8-9,13-14,17-20,26-27,29-30,34-37,40H,10-12,15-16,21-25,49H2,1-7H3,(H,50,62)(H,51,66)(H,53,59)(H,54,63)(H,55,64)(H,57,65)(H,60,61)(H,68,69)(H2,52,56,70)/t29-,30-,34-,35-,36-,37-,40-/m0/s1
InChIKey
FQYZPSNPTJYQKB-CGTMUHGOSA-N
Chemical Structure
2D Structure
2D structure of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid
CAS: 1155866-55-9
CID: 87384936
Formula: C48H70N10O12
MW: 979.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight979.1
XLogP3-0.3
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count13
Rotatable Bond Count26
Exact Mass978.51746771
Monoisotopic Mass978.51746771
Topological Polar Surface Area337 Ų
Heavy Atom Count70
Formal Charge0
Complexity1820
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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