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GR 64349

CAT: 0926-MFA59352-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MFA59352-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
137593-52-3
Smiles
CC (C) C[C@@H] (C (=O) N[C@@H] (CCSC) C (=O) N) N1CCC (C1=O) NC (=O) [C@H] (C (C) C) NC (=O) [C@H] (CC2=CC=CC=C2) NC (=O) [C@H] (CO) NC (=O) [C@H] (CC (=O) O) NC (=O) [C@H] (CCCCN) N
Molecular Formula
C42H68N10O11S
Molecular Weight
921.12 g/mol
Controlled
No

Chemical Information

Neurokinin A (3-10), lysyl(3)-glycyl(8)-R-lactam-leucine(9)-

neurokinin receptor agonist

CAS Number137593-52-3
PubChem CID3036081
IUPAC Name(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R)-1-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoic acid
Molecular FormulaC42H68N10O11S
Molecular Weight921.1
XLogP-3.1
Topological Polar Surface Area373
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count14
Rotatable Bond Count29
Heavy Atom Count64
Formal Charge0
Complexity1600
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)N1CC[C@H](C1=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C42H68N10O11S/c1-23(2)19-32(40(61)46-27(35(45)56)15-18-64-5)52-17-14-28(42(52)63)47-41(62)34(24(3)4)51-38(59)29(20-25-11-7-6-8-12-25)49-39(60)31(22-53)50-37(58)30(21-33(54)55)48-36(57)26(44)13-9-10-16-43/h6-8,11-12,23-24,26-32,34,53H,9-10,13-22,43-44H2,1-5H3,(H2,45,56)(H,46,61)(H,47,62)(H,48,57)(H,49,60)(H,50,58)(H,51,59)(H,54,55)/t26-,27-,28+,29-,30-,31-,32-,34-/m0/s1
InChIKey
HVUNRXRFMQDMBO-ICQHUDCBSA-N
Chemical Structure
2D Structure
2D structure of Neurokinin A (3-10), lysyl(3)-glycyl(8)-R-lactam-leucine(9)-
CAS: 137593-52-3
CID: 3036081
Formula: C42H68N10O11S
MW: 921.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight921.1
XLogP3-3.1
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count14
Rotatable Bond Count29
Exact Mass920.47897420
Monoisotopic Mass920.47897420
Topological Polar Surface Area373 Ų
Heavy Atom Count64
Formal Charge0
Complexity1600
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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