(3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C57H86N10O13 — CID 130332887

About (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-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)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-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 130332887) has the molecular formula C57H86N10O13 and a molecular weight of 1119.37 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-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)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-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: 130332887
• Molecular Formula: C57H86N10O13
• Molecular Weight: 1119.37 g/mol
• Exact Mass: 1118.64
• IUPAC Name: (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-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)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](C)NC)C(=O)N21)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C57H86N10O13/c1-36(58-3)50(70)64-48-40(25-28-68)17-19-42-21-23-44(66(42)56(48)76)52(72)62-46(38-13-7-5-8-14-38)54(74)60-26-11-29-78-31-33-80-34-32-79-30-12-27-61-55(75)47(39-15-9-6-10-16-39)63-53(73)45-24-22-43-20-18-41(35-69)49(57(77)67(43)45)65-51(71)37(2)59-4/h5-10,13-16,36-37,40-49,58-59,68-69H,11-12,17-35H2,1-4H3,(H,60,74)(H,61,75)(H,62,72)(H,63,73)(H,64,70)(H,65,71)/t36-,37-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
• InChIKey: QEVPDPWCFLDXKE-WVHQVHKISA-N
• XLogP: -0.14
• TPSA: 307.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.37
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-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)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 130332887) is (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-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)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-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)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-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)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](C)NC)C(=O)N21)c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-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 QEVPDPWCFLDXKE-WVHQVHKISA-N. The full InChI is InChI=1S/C57H86N10O13/c1-36(58-3)50(70)64-48-40(25-28-68)17-19-42-21-23-44(66(42)56(48)76)52(72)62-46(38-13-7-5-8-14-38)54(74)60-26-11-29-78-31-33-80-34-32-79-30-12-27-61-55(75)47(39-15-9-6-10-16-39)63-53(73)45-24-22-43-20-18-41(35-69)49(57(77)67(43)45)65-51(71)37(2)59-4/h5-10,13-16,36-37,40-49,58-59,68-69H,11-12,17-35H2,1-4H3,(H,60,74)(H,61,75)(H,62,72)(H,63,73)(H,64,70)(H,65,71)/t36-,37-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1.

What are the key properties of (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-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)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-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 1119.37 g/mol, XLogP of -0.14, 31 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-N-[(1S)-2-[3-[2-[2-[3-[[(2S)-2-[[(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]-2-phenylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-phenylethyl]-7-(2-hydroxyethyl)-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 130332887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).