methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate

C48H56N6O6 — CID 149031770

About methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate (PubChem CID 149031770) has the molecular formula C48H56N6O6 and a molecular weight of 813.01 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 149031770
• Molecular Formula: C48H56N6O6
• Molecular Weight: 813.01 g/mol
• Exact Mass: 812.43
• IUPAC Name: methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C=CCN5C(=O)[C@@H](NC(=O)OC)C5CCCCC5)C4)cc3)cc2)C1)C1CCCCC1
• InChI: InChI=1S/C48H56N6O6/c1-59-47(57)51-43(35-11-5-3-6-12-35)45(55)53-25-9-15-41(53)39-27-37(29-49-39)33-21-17-31(18-22-33)32-19-23-34(24-20-32)38-28-40(50-30-38)42-16-10-26-54(42)46(56)44(52-48(58)60-2)36-13-7-4-8-14-36/h9-10,15-24,29-30,35-36,41-44H,3-8,11-14,25-28H2,1-2H3,(H,51,57)(H,52,58)/t41-,42-,43-,44-/m0/s1
• InChIKey: QFTOEDGUUINALX-ITMZJIMRSA-N
• XLogP: 7.87
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.01
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate (CID 149031770) is methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CC=C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C=CCN5C(=O)[C@@H](NC(=O)OC)C5CCCCC5)C4)cc3)cc2)C1)C1CCCCC1.

What is the InChIKey of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate?

The InChIKey is QFTOEDGUUINALX-ITMZJIMRSA-N. The full InChI is InChI=1S/C48H56N6O6/c1-59-47(57)51-43(35-11-5-3-6-12-35)45(55)53-25-9-15-41(53)39-27-37(29-49-39)33-21-17-31(18-22-33)32-19-23-34(24-20-32)38-28-40(50-30-38)42-16-10-26-54(42)46(56)44(52-48(58)60-2)36-13-7-4-8-14-36/h9-10,15-24,29-30,35-36,41-44H,3-8,11-14,25-28H2,1-2H3,(H,51,57)(H,52,58)/t41-,42-,43-,44-/m0/s1.

What are the key properties of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate has a molecular weight of 813.01 g/mol, XLogP of 7.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-2,5-dihydropyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 149031770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).