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SHR0687

CAT: 0013-GTR19210159-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210159-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SHR0687
CAS Number
2168573-03-1
Smiles
C ([C@H] (NC ([C@H] (NC ([C@@H] (CC1=CC=CC=C1) NC (CNC[C@H] (C) C2=CC=CC=C2) =O) =O) CC (C) C) =O) CCCCN) (=O) N3CCC (NC (NC) =O) CC3
Molecular Formula
C39H60N8O5
Molecular Weight
720.94
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
CAS Number2168573-03-1
PubChem CID132225744
IUPAC Name(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
Molecular FormulaC39H60N8O5
Molecular Weight720.9
XLogP3.2
Topological Polar Surface Area187
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count7
Rotatable Bond Count20
Heavy Atom Count52
Formal Charge0
Complexity1100
SMILES
C[C@@H](CNCC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N2CCC(CC2)NC(=O)NC)C3=CC=CC=C3
InChI
InChI=1S/C39H60N8O5/c1-27(2)23-33(36(49)45-32(17-11-12-20-40)38(51)47-21-18-31(19-22-47)43-39(52)41-4)46-37(50)34(24-29-13-7-5-8-14-29)44-35(48)26-42-25-28(3)30-15-9-6-10-16-30/h5-10,13-16,27-28,31-34,42H,11-12,17-26,40H2,1-4H3,(H,44,48)(H,45,49)(H,46,50)(H2,41,43,52)/t28-,32+,33+,34+/m0/s1
InChIKey
POEKRJYEMCDIMO-SPYAMJAOSA-N
Chemical Structure
2D Structure
2D structure of (2R)-N-[(2R)-6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
CAS: 2168573-03-1
CID: 132225744
Formula: C39H60N8O5
MW: 720.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight720.9
XLogP33.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count7
Rotatable Bond Count20
Exact Mass720.46866704
Monoisotopic Mass720.46866704
Topological Polar Surface Area187 Ų
Heavy Atom Count52
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5812395SHR0687

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