(3S,6S,7R,9aS)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C78H107N11O11 — CID 157310005

About (3S,6S,7R,9aS)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-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)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-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 157310005) has the molecular formula C78H107N11O11 and a molecular weight of 1374.78 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-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)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-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: 157310005
• Molecular Formula: C78H107N11O11
• Molecular Weight: 1374.78 g/mol
• Exact Mass: 1373.82
• IUPAC Name: (3S,6S,7R,9aS)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-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]1CCC(=O)CCc1cn(CCCOCCOCCOCCCCC(=O)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CC[C@H](CNCc5ccccc5)[C@@H](NC(=O)[C@H](CC)NC)C(=O)N43)c3ccccc3)nn1)CC[C@H]2C(=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C78H107N11O11/c1-5-65(79-3)74(93)83-72-58(31-35-61-37-41-67(88(61)77(72)96)70(92)50-64(55-24-13-8-14-25-55)56-26-15-9-16-27-56)33-39-63(90)40-34-60-53-87(86-85-60)43-21-45-99-47-49-100-48-46-98-44-20-19-30-69(91)71(57-28-17-10-18-29-57)82-76(95)68-42-38-62-36-32-59(52-81-51-54-22-11-7-12-23-54)73(78(97)89(62)68)84-75(94)66(6-2)80-4/h7-18,22-29,53,58-59,61-62,64-68,71-73,79-81H,5-6,19-21,30-52H2,1-4H3,(H,82,95)(H,83,93)(H,84,94)/t58-,59-,61+,62+,65+,66+,67+,68+,71+,72+,73-/m1/s1
• InChIKey: BCXTWVZVBBGFFX-AYMPVALSSA-N
• XLogP: 7.68
• TPSA: 273.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1374.78
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	6
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,7R,9aS)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-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)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 157310005) is (3S,6S,7R,9aS)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-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)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-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)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-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]1CCC(=O)CCc1cn(CCCOCCOCCOCCCCC(=O)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CC[C@H](CNCc5ccccc5)[C@@H](NC(=O)[C@H](CC)NC)C(=O)N43)c3ccccc3)nn1)CC[C@H]2C(=O)CC(c1ccccc1)c1ccccc1.

What is the InChIKey of (3S,6S,7R,9aS)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-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 BCXTWVZVBBGFFX-AYMPVALSSA-N. The full InChI is InChI=1S/C78H107N11O11/c1-5-65(79-3)74(93)83-72-58(31-35-61-37-41-67(88(61)77(72)96)70(92)50-64(55-24-13-8-14-25-55)56-26-15-9-16-27-56)33-39-63(90)40-34-60-53-87(86-85-60)43-21-45-99-47-49-100-48-46-98-44-20-19-30-69(91)71(57-28-17-10-18-29-57)82-76(95)68-42-38-62-36-32-59(52-81-51-54-22-11-7-12-23-54)73(78(97)89(62)68)84-75(94)66(6-2)80-4/h7-18,22-29,53,58-59,61-62,64-68,71-73,79-81H,5-6,19-21,30-52H2,1-4H3,(H,82,95)(H,83,93)(H,84,94)/t58-,59-,61+,62+,65+,66+,67+,68+,71+,72+,73-/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-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)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-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 1374.78 g/mol, XLogP of 7.68, 42 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-N-[(1S)-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-phenylhexyl]-7-[(benzylamino)methyl]-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 157310005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).