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

C24H36N4O5 — CID 59542029

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

(3S,6S,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 59542029) has the molecular formula C24H36N4O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is (3S,6S,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(hydroxymethyl)-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,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 59542029
• Molecular Formula: C24H36N4O5
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.27
• IUPAC Name: (3S,6S,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(hydroxymethyl)-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]1CO)CC[C@H]2C(=O)NCCc1ccc(OC)cc1
• InChI: InChI=1S/C24H36N4O5/c1-3-19(25)22(30)27-21-16(14-29)6-7-17-8-11-20(28(17)24(21)32)23(31)26-13-12-15-4-9-18(33-2)10-5-15/h4-5,9-10,16-17,19-21,29H,3,6-8,11-14,25H2,1-2H3,(H,26,31)(H,27,30)/t16-,17+,19+,20+,21+/m1/s1
• InChIKey: NBKDCXIVQNMIBE-DIZVHYTASA-N
• XLogP: 0.34
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(hydroxymethyl)-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,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 59542029) is (3S,6S,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(hydroxymethyl)-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,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(hydroxymethyl)-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,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(hydroxymethyl)-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]1CO)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.

What is the InChIKey of (3S,6S,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(hydroxymethyl)-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 NBKDCXIVQNMIBE-DIZVHYTASA-N. The full InChI is InChI=1S/C24H36N4O5/c1-3-19(25)22(30)27-21-16(14-29)6-7-17-8-11-20(28(17)24(21)32)23(31)26-13-12-15-4-9-18(33-2)10-5-15/h4-5,9-10,16-17,19-21,29H,3,6-8,11-14,25H2,1-2H3,(H,26,31)(H,27,30)/t16-,17+,19+,20+,21+/m1/s1.

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

(3S,6S,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(hydroxymethyl)-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 460.58 g/mol, XLogP of 0.34, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(hydroxymethyl)-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 59542029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).