(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride

C31H42ClN6O3S- — CID 158658525

About (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride

(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride (PubChem CID 158658525) has the molecular formula C31H42ClN6O3S- and a molecular weight of 614.24 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride.

Molecular Properties

• Compound Name: (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride
• PubChem CID: 158658525
• Molecular Formula: C31H42ClN6O3S-
• Molecular Weight: 614.24 g/mol
• Exact Mass: 613.27
• IUPAC Name: (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride
• SMILES: CCNC(=S)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.[Cl-]
• InChI: InChI=1S/C31H42N6O3S.ClH/c1-3-24(32)28(38)36-27-22(19-34-31(41)33-4-2)15-16-23-17-18-25(37(23)30(27)40)29(39)35-26(20-11-7-5-8-12-20)21-13-9-6-10-14-21;/h5-14,22-27H,3-4,15-19,32H2,1-2H3,(H,35,39)(H,36,38)(H2,33,34,41);1H/p-1/t22-,23+,24+,25+,27+;/m1./s1
• InChIKey: XQRKPDCGMBDONR-NRQLCLFFSA-M
• XLogP: -0.63
• TPSA: 128.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.24
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride?

The IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride (CID 158658525) is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride.

What is the SMILES notation for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride?

The canonical SMILES for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride is CCNC(=S)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.[Cl-].

What is the InChIKey of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride?

The InChIKey is XQRKPDCGMBDONR-NRQLCLFFSA-M. The full InChI is InChI=1S/C31H42N6O3S.ClH/c1-3-24(32)28(38)36-27-22(19-34-31(41)33-4-2)15-16-23-17-18-25(37(23)30(27)40)29(39)35-26(20-11-7-5-8-12-20)21-13-9-6-10-14-21;/h5-14,22-27H,3-4,15-19,32H2,1-2H3,(H,35,39)(H,36,38)(H2,33,34,41);1H/p-1/t22-,23+,24+,25+,27+;/m1./s1.

What are the key properties of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride?

(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride has a molecular weight of 614.24 g/mol, XLogP of -0.63, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride is sourced from PubChem (CID 158658525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).