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

C41H52N6O4S — CID 171991097

IUPAC(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIInChI=1S/C41H52N6O4S/c1-3-27-22-23-31-34(25-27)52-36(44-31)26-33(43-35(48)4-2)40(50)47-38(30-19-11-12-20-30)41(51)45-32(21-13-14-24-42)39(49)46-37(28-15-7-5-8-16-28)29-17-9-6-10-18-29/h5-10,15-18,22-23,25,30,32-33,37-38H,3-4,11-14,19-21,24,26,42H2,1-2H3,(H,43,48)(H,45,51)(H,46,49)(H,47,50)/t32-,33-,38-/m0/s1
InChIKeyOZZGRILNDKKTAO-VRCSSVMSSA-N
MW724.97 g/mol
LogP5.49
Rot. Bonds18

About (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-ethyl-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-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide (PubChem CID 171991097) has the molecular formula C41H52N6O4S and a molecular weight of 724.97 g/mol. Its IUPAC name is (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-ethyl-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-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide
PubChem CID171991097
Molecular FormulaC41H52N6O4S
Molecular Weight724.97 g/mol
Exact Mass724.38
IUPAC Name(2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(CC)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIInChI=1S/C41H52N6O4S/c1-3-27-22-23-31-34(25-27)52-36(44-31)26-33(43-35(48)4-2)40(50)47-38(30-19-11-12-20-30)41(51)45-32(21-13-14-24-42)39(49)46-37(28-15-7-5-8-16-28)29-17-9-6-10-18-29/h5-10,15-18,22-23,25,30,32-33,37-38H,3-4,11-14,19-21,24,26,42H2,1-2H3,(H,43,48)(H,45,51)(H,46,49)(H,47,50)/t32-,33-,38-/m0/s1
InChIKeyOZZGRILNDKKTAO-VRCSSVMSSA-N
XLogP5.49
TPSA155.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 55.49
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-ethyl-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-ethyl-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-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide (CID 171991097) is (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-ethyl-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-ethyl-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-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide is CCC(=O)N[C@@H](Cc1nc2ccc(CC)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-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide?
The InChIKey is OZZGRILNDKKTAO-VRCSSVMSSA-N. The full InChI is InChI=1S/C41H52N6O4S/c1-3-27-22-23-31-34(25-27)52-36(44-31)26-33(43-35(48)4-2)40(50)47-38(30-19-11-12-20-30)41(51)45-32(21-13-14-24-42)39(49)46-37(28-15-7-5-8-16-28)29-17-9-6-10-18-29/h5-10,15-18,22-23,25,30,32-33,37-38H,3-4,11-14,19-21,24,26,42H2,1-2H3,(H,43,48)(H,45,51)(H,46,49)(H,47,50)/t32-,33-,38-/m0/s1.
What are the key properties of (2S)-6-amino-N-benzhydryl-2-[[(2S)-2-cyclopentyl-2-[[(2S)-3-(6-ethyl-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-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide has a molecular weight of 724.97 g/mol, XLogP of 5.49, 18 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-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]acetyl]amino]hexanamide is sourced from PubChem (CID 171991097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).