(3S,6S,7R,9aS)-7-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C63H89N11O11 — CID 122661538

About (3S,6S,7R,9aS)-7-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7R,9aS)-7-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 122661538) has the molecular formula C63H89N11O11 and a molecular weight of 1176.47 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]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-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 122661538
• Molecular Formula: C63H89N11O11
• Molecular Weight: 1176.47 g/mol
• Exact Mass: 1175.67
• IUPAC Name: (3S,6S,7R,9aS)-7-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCCCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@H](C)NC)c1ccccc1
• InChI: InChI=1S/C63H89N11O11/c1-40(64-3)57(78)71-55-45(26-28-47-30-32-49(73(47)62(55)83)59(80)69-53(42-20-12-9-13-21-42)43-22-14-10-15-23-43)36-68-52(77)39-85-38-51(76)66-34-18-7-5-6-8-19-35-67-61(82)54(44-24-16-11-17-25-44)70-60(81)50-33-31-48-29-27-46(37-75)56(63(84)74(48)50)72-58(79)41(2)65-4/h9-17,20-25,40-41,45-50,53-56,64-65,75H,5-8,18-19,26-39H2,1-4H3,(H,66,76)(H,67,82)(H,68,77)(H,69,80)(H,70,81)(H,71,78)(H,72,79)/t40-,41-,45+,46+,47-,48-,49-,50-,54-,55-,56?/m0/s1
• InChIKey: LBFBVYFGHACHJM-USWMKKARSA-N
• XLogP: 2.17
• TPSA: 297.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.47
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-7-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]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-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 122661538) is (3S,6S,7R,9aS)-7-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]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-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]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-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CN[C@@H](C)C(=O)NC1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCCCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@H](C)NC)c1ccccc1.

What is the InChIKey of (3S,6S,7R,9aS)-7-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is LBFBVYFGHACHJM-USWMKKARSA-N. The full InChI is InChI=1S/C63H89N11O11/c1-40(64-3)57(78)71-55-45(26-28-47-30-32-49(73(47)62(55)83)59(80)69-53(42-20-12-9-13-21-42)43-22-14-10-15-23-43)36-68-52(77)39-85-38-51(76)66-34-18-7-5-6-8-19-35-67-61(82)54(44-24-16-11-17-25-44)70-60(81)50-33-31-48-29-27-46(37-75)56(63(84)74(48)50)72-58(79)41(2)65-4/h9-17,20-25,40-41,45-50,53-56,64-65,75H,5-8,18-19,26-39H2,1-4H3,(H,66,76)(H,67,82)(H,68,77)(H,69,80)(H,70,81)(H,71,78)(H,72,79)/t40-,41-,45+,46+,47-,48-,49-,50-,54-,55-,56?/m0/s1.

What are the key properties of (3S,6S,7R,9aS)-7-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,6S,7R,9aS)-7-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 1176.47 g/mol, XLogP of 2.17, 30 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-7-[[[2-[2-[8-[[(2S)-2-[[(3S,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]-2-phenylacetyl]amino]octylamino]-2-oxoethoxy]acetyl]amino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 122661538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).