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

C28H44N6O4S — CID 59542037

About (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-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,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 59542037) has the molecular formula C28H44N6O4S and a molecular weight of 560.77 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-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,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 59542037
• Molecular Formula: C28H44N6O4S
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.31
• IUPAC Name: (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-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)NCC[C@H]1CC[C@H]2CC[C@@H](C(=O)NCCc3ccc(OC)cc3)N2C(=O)[C@H]1NC(=O)[C@@H](N)CC
• InChI: InChI=1S/C28H44N6O4S/c1-4-22(29)25(35)33-24-19(15-17-32-28(39)30-5-2)8-9-20-10-13-23(34(20)27(24)37)26(36)31-16-14-18-6-11-21(38-3)12-7-18/h6-7,11-12,19-20,22-24H,4-5,8-10,13-17,29H2,1-3H3,(H,31,36)(H,33,35)(H2,30,32,39)/t19-,20+,22+,23+,24+/m1/s1
• InChIKey: GJUDVQUOPRJRCO-ILCIMEMOSA-N
• XLogP: 1.22
• TPSA: 137.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	1.22
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,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-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,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 59542037) is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-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,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-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,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-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)NCC[C@H]1CC[C@H]2CC[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,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-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 GJUDVQUOPRJRCO-ILCIMEMOSA-N. The full InChI is InChI=1S/C28H44N6O4S/c1-4-22(29)25(35)33-24-19(15-17-32-28(39)30-5-2)8-9-20-10-13-23(34(20)27(24)37)26(36)31-16-14-18-6-11-21(38-3)12-7-18/h6-7,11-12,19-20,22-24H,4-5,8-10,13-17,29H2,1-3H3,(H,31,36)(H,33,35)(H2,30,32,39)/t19-,20+,22+,23+,24+/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-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,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-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 560.77 g/mol, XLogP of 1.22, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(ethylcarbamothioylamino)ethyl]-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 59542037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).