(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide

C40H50N6O4S — CID 142442541

IUPAC(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(C)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIInChI=1S/C40H50N6O4S/c1-3-34(47)42-32(25-35-43-30-22-21-26(2)24-33(30)51-35)39(49)46-37(29-18-10-11-19-29)40(50)44-31(20-12-13-23-41)38(48)45-36(27-14-6-4-7-15-27)28-16-8-5-9-17-28/h4-9,14-17,21-22,24,29,31-32,36-37H,3,10-13,18-20,23,25,41H2,1-2H3,(H,42,47)(H,44,50)(H,45,48)(H,46,49)/t31-,32-,37-/m0/s1
InChIKeyIMHRDFZMNFCYGQ-WXLVEAMESA-N
MW710.95 g/mol
LogP5.24
Rot. Bonds17

About (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide

(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide (PubChem CID 142442541) has the molecular formula C40H50N6O4S and a molecular weight of 710.95 g/mol. Its IUPAC name is (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide
PubChem CID142442541
Molecular FormulaC40H50N6O4S
Molecular Weight710.95 g/mol
Exact Mass710.36
IUPAC Name(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(C)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIInChI=1S/C40H50N6O4S/c1-3-34(47)42-32(25-35-43-30-22-21-26(2)24-33(30)51-35)39(49)46-37(29-18-10-11-19-29)40(50)44-31(20-12-13-23-41)38(48)45-36(27-14-6-4-7-15-27)28-16-8-5-9-17-28/h4-9,14-17,21-22,24,29,31-32,36-37H,3,10-13,18-20,23,25,41H2,1-2H3,(H,42,47)(H,44,50)(H,45,48)(H,46,49)/t31-,32-,37-/m0/s1
InChIKeyIMHRDFZMNFCYGQ-WXLVEAMESA-N
XLogP5.24
TPSA155.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.95
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide (CID 142442541) is (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide is CCC(=O)N[C@@H](Cc1nc2ccc(C)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1.
What is the InChIKey of (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide?
The InChIKey is IMHRDFZMNFCYGQ-WXLVEAMESA-N. The full InChI is InChI=1S/C40H50N6O4S/c1-3-34(47)42-32(25-35-43-30-22-21-26(2)24-33(30)51-35)39(49)46-37(29-18-10-11-19-29)40(50)44-31(20-12-13-23-41)38(48)45-36(27-14-6-4-7-15-27)28-16-8-5-9-17-28/h4-9,14-17,21-22,24,29,31-32,36-37H,3,10-13,18-20,23,25,41H2,1-2H3,(H,42,47)(H,44,50)(H,45,48)(H,46,49)/t31-,32-,37-/m0/s1.
What are the key properties of (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide?
(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide has a molecular weight of 710.95 g/mol, XLogP of 5.24, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-methyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide is sourced from PubChem (CID 142442541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).