(3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C79H101N13O6 — CID 149235748

About (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-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-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-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 149235748) has the molecular formula C79H101N13O6 and a molecular weight of 1328.76 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-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-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-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: 149235748
• Molecular Formula: C79H101N13O6
• Molecular Weight: 1328.76 g/mol
• Exact Mass: 1327.80
• IUPAC Name: (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]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]1CCCc1ccccc1)CC[C@H]2C(=O)C[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CNCc6ccccc6)[C@H](NC(=O)[C@H](C)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1
• InChI: InChI=1S/C79H101N13O6/c1-5-54(2)75(94)83-73-62(34-22-29-56-23-10-6-11-24-56)39-41-64-43-45-69(91(64)78(73)97)71(93)49-66(60-30-14-8-15-31-60)67-52-89(87-85-67)47-20-18-25-57-35-37-58(38-36-57)26-19-21-48-90-53-68(86-88-90)72(61-32-16-9-17-33-61)82-77(96)70-46-44-65-42-40-63(51-81-50-59-27-12-7-13-28-59)74(79(98)92(65)70)84-76(95)55(3)80-4/h6-17,23-24,27-28,30-33,35-38,52-55,62-66,69-70,72-74,80-81H,5,18-22,25-26,29,34,39-51H2,1-4H3,(H,82,96)(H,83,94)(H,84,95)/t54-,55+,62+,63-,64+,65+,66+,69+,70+,72+,73+,74+/m1/s1
• InChIKey: XLEOJENIHCGGJG-SNTUFYEVSA-N
• XLogP: 10.19
• TPSA: 230.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.76
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-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-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 149235748) is (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-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-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-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-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)propanoyl]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]1CCCc1ccccc1)CC[C@H]2C(=O)C[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CNCc6ccccc6)[C@H](NC(=O)[C@H](C)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1.

What is the InChIKey of (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-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 XLEOJENIHCGGJG-SNTUFYEVSA-N. The full InChI is InChI=1S/C79H101N13O6/c1-5-54(2)75(94)83-73-62(34-22-29-56-23-10-6-11-24-56)39-41-64-43-45-69(91(64)78(73)97)71(93)49-66(60-30-14-8-15-31-60)67-52-89(87-85-67)47-20-18-25-57-35-37-58(38-36-57)26-19-21-48-90-53-68(86-88-90)72(61-32-16-9-17-33-61)82-77(96)70-46-44-65-42-40-63(51-81-50-59-27-12-7-13-28-59)74(79(98)92(65)70)84-76(95)55(3)80-4/h6-17,23-24,27-28,30-33,35-38,52-55,62-66,69-70,72-74,80-81H,5,18-22,25-26,29,34,39-51H2,1-4H3,(H,82,96)(H,83,94)(H,84,95)/t54-,55+,62+,63-,64+,65+,66+,69+,70+,72+,73+,74+/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-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-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-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 1328.76 g/mol, XLogP of 10.19, 33 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-N-[(S)-[1-[4-[4-[4-[4-[(1S)-3-[(3S,6S,7S,9aS)-6-[[(2R)-2-methylbutanoyl]amino]-5-oxo-7-(3-phenylpropyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3-oxo-1-phenylpropyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-7-[(benzylamino)methyl]-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 149235748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).