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

C41H48N6O6 — CID 147563877

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

methyl N-[(3S,6S,8aS)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate (PubChem CID 147563877) has the molecular formula C41H48N6O6 and a molecular weight of 720.87 g/mol. Its IUPAC name is methyl N-[(3S,6S,8aS)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S,6S,8aS)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
• PubChem CID: 147563877
• Molecular Formula: C41H48N6O6
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.36
• IUPAC Name: methyl N-[(3S,6S,8aS)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
• SMILES: COC(=O)N[C@H]1CC[C@H]2CC[C@@H](C3=NC=C(c4ccc(-c5ccc(C6=CN=C([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)C6)cc5)cc4)C3)N2C1=O
• InChI: InChI=1S/C41H48N6O6/c1-24(2)37(45-41(51)53-4)39(49)46-19-5-6-35(46)33-20-29(22-42-33)27-11-7-25(8-12-27)26-9-13-28(14-10-26)30-21-34(43-23-30)36-18-16-31-15-17-32(38(48)47(31)36)44-40(50)52-3/h7-14,22-24,31-32,35-37H,5-6,15-21H2,1-4H3,(H,44,50)(H,45,51)/t31-,32-,35-,36-,37-/m0/s1
• InChIKey: FTEAGNNZQUGZRG-NDGJFIOISA-N
• XLogP: 5.97
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(3S,6S,8aS)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate (CID 147563877) is methyl N-[(3S,6S,8aS)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate.

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

The canonical SMILES for methyl N-[(3S,6S,8aS)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate is COC(=O)N[C@H]1CC[C@H]2CC[C@@H](C3=NC=C(c4ccc(-c5ccc(C6=CN=C([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)C6)cc5)cc4)C3)N2C1=O.

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

The InChIKey is FTEAGNNZQUGZRG-NDGJFIOISA-N. The full InChI is InChI=1S/C41H48N6O6/c1-24(2)37(45-41(51)53-4)39(49)46-19-5-6-35(46)33-20-29(22-42-33)27-11-7-25(8-12-27)26-9-13-28(14-10-26)30-21-34(43-23-30)36-18-16-31-15-17-32(38(48)47(31)36)44-40(50)52-3/h7-14,22-24,31-32,35-37H,5-6,15-21H2,1-4H3,(H,44,50)(H,45,51)/t31-,32-,35-,36-,37-/m0/s1.

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

methyl N-[(3S,6S,8aS)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate has a molecular weight of 720.87 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S,6S,8aS)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate is sourced from PubChem (CID 147563877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).