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

C33H46N6O4S — CID 59541997

About (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylcarbamothioylamino)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-(benzylcarbamothioylamino)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 59541997) has the molecular formula C33H46N6O4S and a molecular weight of 622.84 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylcarbamothioylamino)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-(benzylcarbamothioylamino)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: 59541997
• Molecular Formula: C33H46N6O4S
• Molecular Weight: 622.84 g/mol
• Exact Mass: 622.33
• IUPAC Name: (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylcarbamothioylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=S)NCc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1
• InChI: InChI=1S/C33H46N6O4S/c1-3-27(34)30(40)38-29-24(18-20-36-33(44)37-21-23-7-5-4-6-8-23)11-12-25-13-16-28(39(25)32(29)42)31(41)35-19-17-22-9-14-26(43-2)15-10-22/h4-10,14-15,24-25,27-29H,3,11-13,16-21,34H2,1-2H3,(H,35,41)(H,38,40)(H2,36,37,44)/t24-,25+,27+,28+,29+/m1/s1
• InChIKey: PIAGYIOFTFADHR-FKLLSYGDSA-N
• XLogP: 2.40
• TPSA: 137.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.84
LogP ≤ 5	2.40
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-(benzylcarbamothioylamino)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-(benzylcarbamothioylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 59541997) is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylcarbamothioylamino)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-(benzylcarbamothioylamino)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-(benzylcarbamothioylamino)ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=S)NCc1ccccc1)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.

What is the InChIKey of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylcarbamothioylamino)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 PIAGYIOFTFADHR-FKLLSYGDSA-N. The full InChI is InChI=1S/C33H46N6O4S/c1-3-27(34)30(40)38-29-24(18-20-36-33(44)37-21-23-7-5-4-6-8-23)11-12-25-13-16-28(39(25)32(29)42)31(41)35-19-17-22-9-14-26(43-2)15-10-22/h4-10,14-15,24-25,27-29H,3,11-13,16-21,34H2,1-2H3,(H,35,41)(H,38,40)(H2,36,37,44)/t24-,25+,27+,28+,29+/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-(benzylcarbamothioylamino)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-(benzylcarbamothioylamino)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 622.84 g/mol, XLogP of 2.40, 13 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-(benzylcarbamothioylamino)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 59541997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).