(3S,6S,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C65H88N12O11 — CID 118042709

About (3S,6S,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-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,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-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 118042709) has the molecular formula C65H88N12O11 and a molecular weight of 1213.49 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-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,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-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: 118042709
• Molecular Formula: C65H88N12O11
• Molecular Weight: 1213.49 g/mol
• Exact Mass: 1212.67
• IUPAC Name: (3S,6S,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-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)NCCCCNc1c(NCCCC(=O)NC[C@H]2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H]2NC(=O)[C@H](CC)NC)c(=O)c1=O)c1ccccc1
• InChI: InChI=1S/C65H88N12O11/c1-5-46(66-3)59(82)74-53-42(26-28-44-30-32-48(76(44)64(53)87)61(84)72-51(39-19-10-7-11-20-39)40-21-12-8-13-22-40)37-71-50(79)25-18-36-69-56-55(57(80)58(56)81)68-34-16-17-35-70-63(86)52(41-23-14-9-15-24-41)73-62(85)49-33-31-45-29-27-43(38-78)54(65(88)77(45)49)75-60(83)47(6-2)67-4/h7-15,19-24,42-49,51-54,66-69,78H,5-6,16-18,25-38H2,1-4H3,(H,70,86)(H,71,79)(H,72,84)(H,73,85)(H,74,82)(H,75,83)/t42-,43-,44+,45+,46+,47+,48+,49+,52+,53-,54+/m1/s1
• InChIKey: VKDPUXHIQQKLIJ-JLNWDYETSA-N
• XLogP: 2.16
• TPSA: 317.71 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.49
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-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,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 118042709) is (3S,6S,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-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,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-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,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-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)NCCCCNc1c(NCCCC(=O)NC[C@H]2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H]2NC(=O)[C@H](CC)NC)c(=O)c1=O)c1ccccc1.

What is the InChIKey of (3S,6S,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-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 VKDPUXHIQQKLIJ-JLNWDYETSA-N. The full InChI is InChI=1S/C65H88N12O11/c1-5-46(66-3)59(82)74-53-42(26-28-44-30-32-48(76(44)64(53)87)61(84)72-51(39-19-10-7-11-20-39)40-21-12-8-13-22-40)37-71-50(79)25-18-36-69-56-55(57(80)58(56)81)68-34-16-17-35-70-63(86)52(41-23-14-9-15-24-41)73-62(85)49-33-31-45-29-27-43(38-78)54(65(88)77(45)49)75-60(83)47(6-2)67-4/h7-15,19-24,42-49,51-54,66-69,78H,5-6,16-18,25-38H2,1-4H3,(H,70,86)(H,71,79)(H,72,84)(H,73,85)(H,74,82)(H,75,83)/t42-,43-,44+,45+,46+,47+,48+,49+,52+,53-,54+/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-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,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-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 1213.49 g/mol, XLogP of 2.16, 30 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-7-[[4-[[2-[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]butylamino]-3,4-dioxocyclobuten-1-yl]amino]butanoylamino]methyl]-N-benzhydryl-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 118042709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).