methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H48N6O8 — CID 147928031

About methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 147928031) has the molecular formula C48H48N6O8 and a molecular weight of 836.95 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 147928031
• Molecular Formula: C48H48N6O8
• Molecular Weight: 836.95 g/mol
• Exact Mass: 836.35
• IUPAC Name: methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](O)CN5C(=O)[C@H](NC(=O)OC)c5ccccc5)C4)cc3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C48H48N6O8/c1-61-47(59)51-43(33-9-5-3-6-10-33)45(57)53-27-37(55)23-41(53)39-21-35(25-49-39)31-17-13-29(14-18-31)30-15-19-32(20-16-30)36-22-40(50-26-36)42-24-38(56)28-54(42)46(58)44(52-48(60)62-2)34-11-7-4-8-12-34/h3-20,25-26,37-38,41-44,55-56H,21-24,27-28H2,1-2H3,(H,51,59)(H,52,60)/t37-,38+,41-,42-,43+,44+/m0/s1
• InChIKey: IJHSYXHHGUKQTG-JTGNCEOLSA-N
• XLogP: 5.84
• TPSA: 182.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.95
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 147928031) is methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](O)CN5C(=O)[C@H](NC(=O)OC)c5ccccc5)C4)cc3)cc2)C1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is IJHSYXHHGUKQTG-JTGNCEOLSA-N. The full InChI is InChI=1S/C48H48N6O8/c1-61-47(59)51-43(33-9-5-3-6-10-33)45(57)53-27-37(55)23-41(53)39-21-35(25-49-39)31-17-13-29(14-18-31)30-15-19-32(20-16-30)36-22-40(50-26-36)42-24-38(56)28-54(42)46(58)44(52-48(60)62-2)34-11-7-4-8-12-34/h3-20,25-26,37-38,41-44,55-56H,21-24,27-28H2,1-2H3,(H,51,59)(H,52,60)/t37-,38+,41-,42-,43+,44+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 836.95 g/mol, XLogP of 5.84, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,4R)-4-hydroxy-2-[4-[4-[4-[2-[(2S,4S)-4-hydroxy-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 147928031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).