(3S,6S,7S,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C62H88N10O10 — CID 118042748

About (3S,6S,7S,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7S,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 118042748) has the molecular formula C62H88N10O10 and a molecular weight of 1133.45 g/mol. Its IUPAC name is (3S,6S,7S,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-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)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 118042748
• Molecular Formula: C62H88N10O10
• Molecular Weight: 1133.45 g/mol
• Exact Mass: 1132.67
• IUPAC Name: (3S,6S,7S,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCCc1ccc(CCCCNC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CO)[C@@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C62H88N10O10/c1-5-47(63-3)55(75)69-53-43(37-73)27-29-45-31-33-49(71(45)61(53)81)57(77)67-51(41-19-9-7-10-20-41)59(79)65-35-15-13-17-39-23-25-40(26-24-39)18-14-16-36-66-60(80)52(42-21-11-8-12-22-42)68-58(78)50-34-32-46-30-28-44(38-74)54(62(82)72(46)50)70-56(76)48(6-2)64-4/h7-12,19-26,43-54,63-64,73-74H,5-6,13-18,27-38H2,1-4H3,(H,65,79)(H,66,80)(H,67,77)(H,68,78)(H,69,75)(H,70,76)/t43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,54+/m1/s1
• InChIKey: WCQHBOISCKEWKQ-PEKPKKLKSA-N
• XLogP: 2.77
• TPSA: 279.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.45
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-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)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 118042748) is (3S,6S,7S,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-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)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-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)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCCc1ccc(CCCCNC(=O)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CC[C@H](CO)[C@@H](NC(=O)[C@H](CC)NC)C(=O)N32)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of (3S,6S,7S,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is WCQHBOISCKEWKQ-PEKPKKLKSA-N. The full InChI is InChI=1S/C62H88N10O10/c1-5-47(63-3)55(75)69-53-43(37-73)27-29-45-31-33-49(71(45)61(53)81)57(77)67-51(41-19-9-7-10-20-41)59(79)65-35-15-13-17-39-23-25-40(26-24-39)18-14-16-36-66-60(80)52(42-21-11-8-12-22-42)68-58(78)50-34-32-46-30-28-44(38-74)54(62(82)72(46)50)70-56(76)48(6-2)64-4/h7-12,19-26,43-54,63-64,73-74H,5-6,13-18,27-38H2,1-4H3,(H,65,79)(H,66,80)(H,67,77)(H,68,78)(H,69,75)(H,70,76)/t43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,54+/m1/s1.

What are the key properties of (3S,6S,7S,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,6S,7S,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 1133.45 g/mol, XLogP of 2.77, 28 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7S,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]phenyl]butylamino]-2-oxo-1-phenylethyl]-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 118042748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).