methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate

C80H96N16O12 — CID 161001921

About methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate

methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate (PubChem CID 161001921) has the molecular formula C80H96N16O12 and a molecular weight of 1473.75 g/mol. Its IUPAC name is methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
• PubChem CID: 161001921
• Molecular Formula: C80H96N16O12
• Molecular Weight: 1473.75 g/mol
• Exact Mass: 1472.74
• IUPAC Name: methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O.COC(=O)N[C@H]1CC[C@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@]7(C)CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O
• InChI: InChI=1S/2C40H48N8O6/c1-23(2)33(46-39(52)54-5)36(50)47-20-6-19-40(47,3)37-42-22-31(44-37)27-13-9-25(10-14-27)24-7-11-26(12-8-24)30-21-41-34(43-30)32-18-16-28-15-17-29(35(49)48(28)32)45-38(51)53-4;1-23(2)34(46-40(52)54-4)38(50)47-20-6-9-32(47)35-41-21-30(43-35)26-14-10-24(11-15-26)25-12-16-27(17-13-25)31-22-42-36(44-31)33-19-18-28-7-5-8-29(37(49)48(28)33)45-39(51)53-3/h7-14,21-23,28-29,32-33H,6,15-20H2,1-5H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52);10-17,21-23,28-29,32-34H,5-9,18-20H2,1-4H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t28-,29-,32-,33-,40-;28-,29-,32-,33-,34-/m00/s1
• InChIKey: TVZOGRDGGJUUFC-NNNQWKRQSA-N
• XLogP: 12.02
• TPSA: 349.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1473.75
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?

The IUPAC name of methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate (CID 161001921) is methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate.

What is the SMILES notation for methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?

The canonical SMILES for methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate is COC(=O)N[C@H]1CCC[C@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O.COC(=O)N[C@H]1CC[C@H]2CC[C@@H](c3ncc(-c4ccc(-c5ccc(-c6cnc([C@]7(C)CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)cc4)[nH]3)N2C1=O.

What is the InChIKey of methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?

The InChIKey is TVZOGRDGGJUUFC-NNNQWKRQSA-N. The full InChI is InChI=1S/2C40H48N8O6/c1-23(2)33(46-39(52)54-5)36(50)47-20-6-19-40(47,3)37-42-22-31(44-37)27-13-9-25(10-14-27)24-7-11-26(12-8-24)30-21-41-34(43-30)32-18-16-28-15-17-29(35(49)48(28)32)45-38(51)53-4;1-23(2)34(46-40(52)54-4)38(50)47-20-6-9-32(47)35-41-21-30(43-35)26-14-10-24(11-15-26)25-12-16-27(17-13-25)31-22-42-36(44-31)33-19-18-28-7-5-8-29(37(49)48(28)33)45-39(51)53-3/h7-14,21-23,28-29,32-33H,6,15-20H2,1-5H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52);10-17,21-23,28-29,32-34H,5-9,18-20H2,1-4H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t28-,29-,32-,33-,40-;28-,29-,32-,33-,34-/m00/s1.

What are the key properties of methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate?

methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate has a molecular weight of 1473.75 g/mol, XLogP of 12.02, 18 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S,6S,8aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate;methyl N-[(3S,6S,9aS)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate is sourced from PubChem (CID 161001921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).