(3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C27H42N6O4S — CID 89188978

About (3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 89188978) has the molecular formula C27H42N6O4S and a molecular weight of 546.74 g/mol. Its IUPAC name is (3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 89188978
• Molecular Formula: C27H42N6O4S
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.30
• IUPAC Name: (3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CCNC(=S)NC[C@H]1CCC2CC[C@@H](C(=O)NCCc3ccc(OC)cc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC
• InChI: InChI=1S/C27H42N6O4S/c1-4-21(28)24(34)32-23-18(16-31-27(38)29-5-2)8-9-19-10-13-22(33(19)26(23)36)25(35)30-15-14-17-6-11-20(37-3)12-7-17/h6-7,11-12,18-19,21-23H,4-5,8-10,13-16,28H2,1-3H3,(H,30,35)(H,32,34)(H2,29,31,38)/t18-,19?,21+,22+,23+/m1/s1
• InChIKey: JLHBJIUYYJNAOR-CNBMZVDSSA-N
• XLogP: 0.83
• TPSA: 137.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The IUPAC name of (3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 89188978) is (3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

What is the SMILES notation for (3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The canonical SMILES for (3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CCNC(=S)NC[C@H]1CCC2CC[C@@H](C(=O)NCCc3ccc(OC)cc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC.

What is the InChIKey of (3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is JLHBJIUYYJNAOR-CNBMZVDSSA-N. The full InChI is InChI=1S/C27H42N6O4S/c1-4-21(28)24(34)32-23-18(16-31-27(38)29-5-2)8-9-19-10-13-22(33(19)26(23)36)25(35)30-15-14-17-6-11-20(37-3)12-7-17/h6-7,11-12,18-19,21-23H,4-5,8-10,13-16,28H2,1-3H3,(H,30,35)(H,32,34)(H2,29,31,38)/t18-,19?,21+,22+,23+/m1/s1.

What are the key properties of (3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 546.74 g/mol, XLogP of 0.83, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R)-6-[[(2S)-2-aminobutanoyl]amino]-7-[(ethylcarbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 89188978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).