(3S,6S,7S,9aS)-N-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C85H112N10O11 — CID 159374189

About (3S,6S,7S,9aS)-N-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,6S,7S,9aS)-N-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 159374189) has the molecular formula C85H112N10O11 and a molecular weight of 1449.89 g/mol. Its IUPAC name is (3S,6S,7S,9aS)-N-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-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-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 159374189
• Molecular Formula: C85H112N10O11
• Molecular Weight: 1449.89 g/mol
• Exact Mass: 1448.85
• IUPAC Name: (3S,6S,7S,9aS)-N-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CC[C@H](NC)C(=O)C[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)NC(C(=O)CCCCOCCOCCOCCCn1cc(CCC(=O)CC[C@H]2CC[C@H]3CC[C@@H](C(=O)CC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)nn1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C85H112N10O11/c1-5-73(86-3)77(97)56-72-64(58-88-57-60-25-12-7-13-26-60)37-41-69-43-47-76(95(69)83(72)102)82(101)90-85(65-31-18-10-19-32-65,66-33-20-11-21-34-66)79(99)35-22-23-49-104-51-53-106-54-52-105-50-24-48-93-59-67(91-92-93)39-45-70(96)44-38-63-36-40-68-42-46-75(94(68)84(103)80(63)89-81(100)74(6-2)87-4)78(98)55-71(61-27-14-8-15-28-61)62-29-16-9-17-30-62/h7-21,25-34,59,63-64,68-69,71-76,80,86-88H,5-6,22-24,35-58H2,1-4H3,(H,89,100)(H,90,101)/t63-,64-,68+,69+,72+,73+,74+,75+,76+,80+/m1/s1
• InChIKey: LKCJVTHVIFKSEQ-VZEBGELTSA-N
• XLogP: 9.98
• TPSA: 261.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.89
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-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-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 159374189) is (3S,6S,7S,9aS)-N-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-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-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-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-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@H](NC)C(=O)C[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNCc1ccccc1)CC[C@H]2C(=O)NC(C(=O)CCCCOCCOCCOCCCn1cc(CCC(=O)CC[C@H]2CC[C@H]3CC[C@@H](C(=O)CC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)nn1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,6S,7S,9aS)-N-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is LKCJVTHVIFKSEQ-VZEBGELTSA-N. The full InChI is InChI=1S/C85H112N10O11/c1-5-73(86-3)77(97)56-72-64(58-88-57-60-25-12-7-13-26-60)37-41-69-43-47-76(95(69)83(72)102)82(101)90-85(65-31-18-10-19-32-65,66-33-20-11-21-34-66)79(99)35-22-23-49-104-51-53-106-54-52-105-50-24-48-93-59-67(91-92-93)39-45-70(96)44-38-63-36-40-68-42-46-75(94(68)84(103)80(63)89-81(100)74(6-2)87-4)78(98)55-71(61-27-14-8-15-28-61)62-29-16-9-17-30-62/h7-21,25-34,59,63-64,68-69,71-76,80,86-88H,5-6,22-24,35-58H2,1-4H3,(H,89,100)(H,90,101)/t63-,64-,68+,69+,72+,73+,74+,75+,76+,80+/m1/s1.

What are the key properties of (3S,6S,7S,9aS)-N-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,6S,7S,9aS)-N-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 1449.89 g/mol, XLogP of 9.98, 44 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7S,9aS)-N-[6-[2-[2-[3-[4-[5-[(3S,6S,7R,9aS)-3-(3,3-diphenylpropanoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]-3-oxopentyl]triazol-1-yl]propoxy]ethoxy]ethoxy]-2-oxo-1,1-diphenylhexyl]-7-[(benzylamino)methyl]-6-[(3S)-3-(methylamino)-2-oxopentyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 159374189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).