methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

C45H56N6O7 — CID 157054674

About methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (PubChem CID 157054674) has the molecular formula C45H56N6O7 and a molecular weight of 792.98 g/mol. Its IUPAC name is methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 157054674
• Molecular Formula: C45H56N6O7
• Molecular Weight: 792.98 g/mol
• Exact Mass: 792.42
• IUPAC Name: methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CCCC[C@@H]5C(=O)N(NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C1CCOCC1
• InChI: InChI=1S/C45H56N6O7/c1-28(2)51(49-45(55)57-4)42(52)37-9-6-5-8-36(37)38-24-34(26-46-38)31-15-11-29(12-16-31)30-13-17-32(18-14-30)35-25-39(47-27-35)40-10-7-21-50(40)43(53)41(48-44(54)56-3)33-19-22-58-23-20-33/h11-18,26-28,33,36-37,40-41H,5-10,19-25H2,1-4H3,(H,48,54)(H,49,55)/t36?,37-,40-,41?/m0/s1
• InChIKey: AAPNZJLABQBYPW-AHUKRZIFSA-N
• XLogP: 7.18
• TPSA: 151.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.98
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (CID 157054674) is methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CCCC[C@@H]5C(=O)N(NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C1CCOCC1.

What is the InChIKey of methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The InChIKey is AAPNZJLABQBYPW-AHUKRZIFSA-N. The full InChI is InChI=1S/C45H56N6O7/c1-28(2)51(49-45(55)57-4)42(52)37-9-6-5-8-36(37)38-24-34(26-46-38)31-15-11-29(12-16-31)30-13-17-32(18-14-30)35-25-39(47-27-35)40-10-7-21-50(40)43(53)41(48-44(54)56-3)33-19-22-58-23-20-33/h11-18,26-28,33,36-37,40-41H,5-10,19-25H2,1-4H3,(H,48,54)(H,49,55)/t36?,37-,40-,41?/m0/s1.

What are the key properties of methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate has a molecular weight of 792.98 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(1S)-2-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 157054674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).