methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate

C45H56N6O6 — CID 153231891

About methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate

methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate (PubChem CID 153231891) has the molecular formula C45H56N6O6 and a molecular weight of 776.98 g/mol. Its IUPAC name is methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 153231891
• Molecular Formula: C45H56N6O6
• Molecular Weight: 776.98 g/mol
• Exact Mass: 776.43
• IUPAC Name: methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@@H]5C(=O)N(NC(=O)OC)C(C)C)C4)cc3)c(C)c2)C1)C(C)C
• InChI: InChI=1S/C45H56N6O6/c1-25(2)41(48-44(54)56-6)43(53)50-18-8-9-38(50)36-21-34(24-46-36)30-16-17-35(27(5)19-30)29-12-10-28(11-13-29)33-22-37(47-23-33)39-31-14-15-32(20-31)40(39)42(52)51(26(3)4)49-45(55)57-7/h10-13,16-17,19,23-26,31-32,38-41H,8-9,14-15,18,20-22H2,1-7H3,(H,48,54)(H,49,55)/t31?,32?,38-,39?,40-,41-/m0/s1
• InChIKey: WPSOTNBBOHEVEP-UDJQACFWSA-N
• XLogP: 7.58
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.98
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate (CID 153231891) is methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@@H]5C(=O)N(NC(=O)OC)C(C)C)C4)cc3)c(C)c2)C1)C(C)C.

What is the InChIKey of methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

The InChIKey is WPSOTNBBOHEVEP-UDJQACFWSA-N. The full InChI is InChI=1S/C45H56N6O6/c1-25(2)41(48-44(54)56-6)43(53)50-18-8-9-38(50)36-21-34(24-46-36)30-16-17-35(27(5)19-30)29-12-10-28(11-13-29)33-22-37(47-23-33)39-31-14-15-32(20-31)40(39)42(52)51(26(3)4)49-45(55)57-7/h10-13,16-17,19,23-26,31-32,38-41H,8-9,14-15,18,20-22H2,1-7H3,(H,48,54)(H,49,55)/t31?,32?,38-,39?,40-,41-/m0/s1.

What are the key properties of methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate has a molecular weight of 776.98 g/mol, XLogP of 7.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(2S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-methylphenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 153231891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).