(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide

C39H47ClN6O4S — CID 142442383

IUPAC(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2cc(Cl)ccc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIInChI=1S/C39H47ClN6O4S/c1-2-33(47)42-31(24-34-43-30-23-28(40)20-21-32(30)51-34)38(49)46-36(27-17-9-10-18-27)39(50)44-29(19-11-12-22-41)37(48)45-35(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-8,13-16,20-21,23,27,29,31,35-36H,2,9-12,17-19,22,24,41H2,1H3,(H,42,47)(H,44,50)(H,45,48)(H,46,49)/t29-,31-,36-/m0/s1
InChIKeyDLMFJQFJXHOEIW-BLCMUDRFSA-N
MW731.36 g/mol
LogP5.58
Rot. Bonds17

About (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide

(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide (PubChem CID 142442383) has the molecular formula C39H47ClN6O4S and a molecular weight of 731.36 g/mol. Its IUPAC name is (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide
PubChem CID142442383
Molecular FormulaC39H47ClN6O4S
Molecular Weight731.36 g/mol
Exact Mass730.31
IUPAC Name(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2cc(Cl)ccc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIInChI=1S/C39H47ClN6O4S/c1-2-33(47)42-31(24-34-43-30-23-28(40)20-21-32(30)51-34)38(49)46-36(27-17-9-10-18-27)39(50)44-29(19-11-12-22-41)37(48)45-35(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-8,13-16,20-21,23,27,29,31,35-36H,2,9-12,17-19,22,24,41H2,1H3,(H,42,47)(H,44,50)(H,45,48)(H,46,49)/t29-,31-,36-/m0/s1
InChIKeyDLMFJQFJXHOEIW-BLCMUDRFSA-N
XLogP5.58
TPSA155.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.36
LogP ≤ 55.58
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-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide (CID 142442383) is (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide is CCC(=O)N[C@@H](Cc1nc2cc(Cl)ccc2s1)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-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide?
The InChIKey is DLMFJQFJXHOEIW-BLCMUDRFSA-N. The full InChI is InChI=1S/C39H47ClN6O4S/c1-2-33(47)42-31(24-34-43-30-23-28(40)20-21-32(30)51-34)38(49)46-36(27-17-9-10-18-27)39(50)44-29(19-11-12-22-41)37(48)45-35(25-13-5-3-6-14-25)26-15-7-4-8-16-26/h3-8,13-16,20-21,23,27,29,31,35-36H,2,9-12,17-19,22,24,41H2,1H3,(H,42,47)(H,44,50)(H,45,48)(H,46,49)/t29-,31-,36-/m0/s1.
What are the key properties of (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide?
(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide has a molecular weight of 731.36 g/mol, XLogP of 5.58, 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-[[(2S)-3-(5-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentylacetyl]amino]hexanamide is sourced from PubChem (CID 142442383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).