(3S,6S,7S,9aS)-N-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C68H90N8O10 — CID 147060174

About (3S,6S,7S,9aS)-N-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7S,9aS)-N-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 147060174) has the molecular formula C68H90N8O10 and a molecular weight of 1179.51 g/mol. Its IUPAC name is (3S,6S,7S,9aS)-N-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]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-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 147060174
• Molecular Formula: C68H90N8O10
• Molecular Weight: 1179.51 g/mol
• Exact Mass: 1178.68
• IUPAC Name: (3S,6S,7S,9aS)-N-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CC[C@@H](C)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(C(=O)NCCCCCCCCCC(=O)C(NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](C)NC)C(=O)N21)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C68H90N8O10/c1-5-45(2)60(80)71-58-47(43-77)34-36-54-39-41-56(76(54)64(58)84)63(83)74-68(51-29-19-13-20-30-51,52-31-21-14-22-32-52)66(86)70-42-24-10-8-6-7-9-23-33-57(79)67(49-25-15-11-16-26-49,50-27-17-12-18-28-50)73-62(82)55-40-38-53-37-35-48(44-78)59(65(85)75(53)55)72-61(81)46(3)69-4/h11-22,25-32,45-48,53-56,58-59,69,77-78H,5-10,23-24,33-44H2,1-4H3,(H,70,86)(H,71,80)(H,72,81)(H,73,82)(H,74,83)/t45-,46+,47-,48-,53+,54+,55+,56+,58+,59+/m1/s1
• InChIKey: BDACRZFLJBOCEQ-SXWVBARESA-N
• XLogP: 6.06
• TPSA: 255.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1179.51
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]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-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 147060174) is (3S,6S,7S,9aS)-N-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]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-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]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-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@@H](C)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(C(=O)NCCCCCCCCCC(=O)C(NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](C)NC)C(=O)N21)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,6S,7S,9aS)-N-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is BDACRZFLJBOCEQ-SXWVBARESA-N. The full InChI is InChI=1S/C68H90N8O10/c1-5-45(2)60(80)71-58-47(43-77)34-36-54-39-41-56(76(54)64(58)84)63(83)74-68(51-29-19-13-20-30-51,52-31-21-14-22-32-52)66(86)70-42-24-10-8-6-7-9-23-33-57(79)67(49-25-15-11-16-26-49,50-27-17-12-18-28-50)73-62(82)55-40-38-53-37-35-48(44-78)59(65(85)75(53)55)72-61(81)46(3)69-4/h11-22,25-32,45-48,53-56,58-59,69,77-78H,5-10,23-24,33-44H2,1-4H3,(H,70,86)(H,71,80)(H,72,81)(H,73,82)(H,74,83)/t45-,46+,47-,48-,53+,54+,55+,56+,58+,59+/m1/s1.

What are the key properties of (3S,6S,7S,9aS)-N-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,6S,7S,9aS)-N-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 1179.51 g/mol, XLogP of 6.06, 28 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7S,9aS)-N-[2-[[11-[[(3S,6S,7S,9aS)-7-(hydroxymethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-10-oxo-11,11-diphenylundecyl]amino]-2-oxo-1,1-diphenylethyl]-7-(hydroxymethyl)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 147060174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).