[(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate

C30H39N5O5 — CID 71015055

About [(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate

[(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate (PubChem CID 71015055) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is [(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate.

Molecular Properties

• Compound Name: [(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate
• PubChem CID: 71015055
• Molecular Formula: C30H39N5O5
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: [(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate
• SMILES: CC[C@H](N)C(=O)N[C@H]1C(=O)N2[C@@H](CCC1COC(=O)CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H39N5O5/c1-2-23(32)28(37)34-27-21(18-40-25(36)17-31)13-14-22-15-16-24(35(22)30(27)39)29(38)33-26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-24,26-27H,2,13-18,31-32H2,1H3,(H,33,38)(H,34,37)/t21?,22-,23-,24-,27+/m0/s1
• InChIKey: SCIUGENWWOBFKN-PQSPLUAWSA-N
• XLogP: 1.39
• TPSA: 156.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate?

The IUPAC name of [(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate (CID 71015055) is [(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate.

What is the SMILES notation for [(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate?

The canonical SMILES for [(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate is CC[C@H](N)C(=O)N[C@H]1C(=O)N2[C@@H](CCC1COC(=O)CN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of [(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate?

The InChIKey is SCIUGENWWOBFKN-PQSPLUAWSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-2-23(32)28(37)34-27-21(18-40-25(36)17-31)13-14-22-15-16-24(35(22)30(27)39)29(38)33-26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-24,26-27H,2,13-18,31-32H2,1H3,(H,33,38)(H,34,37)/t21?,22-,23-,24-,27+/m0/s1.

What are the key properties of [(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate?

[(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate has a molecular weight of 549.67 g/mol, XLogP of 1.39, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate is sourced from PubChem (CID 71015055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).