methyl N-[[(2R)-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]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate

C44H54N6O6 — CID 158655487

About methyl N-[[(2R)-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]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate

methyl N-[[(2R)-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]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate (PubChem CID 158655487) has the molecular formula C44H54N6O6 and a molecular weight of 762.95 g/mol. Its IUPAC name is methyl N-[[(2R)-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]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(2R)-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]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 158655487
• Molecular Formula: C44H54N6O6
• Molecular Weight: 762.95 g/mol
• Exact Mass: 762.41
• IUPAC Name: methyl N-[[(2R)-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]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)cc2)C1)C(C)C
• InChI: InChI=1S/C44H54N6O6/c1-25(2)40(47-43(53)55-5)42(52)49-19-7-8-37(49)35-21-33(23-45-35)29-13-9-27(10-14-29)28-11-15-30(16-12-28)34-22-36(46-24-34)38-31-17-18-32(20-31)39(38)41(51)50(26(3)4)48-44(54)56-6/h9-16,23-26,31-32,37-40H,7-8,17-22H2,1-6H3,(H,47,53)(H,48,54)/t31?,32?,37-,38?,39+,40-/m0/s1
• InChIKey: INTKEZMGSKFUQM-FOPUFRNFSA-N
• XLogP: 7.27
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.95
LogP ≤ 5	7.27
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-[[(2R)-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]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[(2R)-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]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate (CID 158655487) is methyl N-[[(2R)-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]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[(2R)-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]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[(2R)-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]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)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[[(2R)-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]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

The InChIKey is INTKEZMGSKFUQM-FOPUFRNFSA-N. The full InChI is InChI=1S/C44H54N6O6/c1-25(2)40(47-43(53)55-5)42(52)49-19-7-8-37(49)35-21-33(23-45-35)29-13-9-27(10-14-29)28-11-15-30(16-12-28)34-22-36(46-24-34)38-31-17-18-32(20-31)39(38)41(51)50(26(3)4)48-44(54)56-6/h9-16,23-26,31-32,37-40H,7-8,17-22H2,1-6H3,(H,47,53)(H,48,54)/t31?,32?,37-,38?,39+,40-/m0/s1.

What are the key properties of methyl N-[[(2R)-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]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate?

methyl N-[[(2R)-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]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate has a molecular weight of 762.95 g/mol, XLogP of 7.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(2R)-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]bicyclo[2.2.1]heptane-2-carbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 158655487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).