methyl N-[[(2S)-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]-(oxan-4-yl)amino]carbamate

C46H56N6O7 — CID 158280745

About methyl N-[[(2S)-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]-(oxan-4-yl)amino]carbamate

methyl N-[[(2S)-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]-(oxan-4-yl)amino]carbamate (PubChem CID 158280745) has the molecular formula C46H56N6O7 and a molecular weight of 804.99 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]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-(oxan-4-yl)amino]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]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-(oxan-4-yl)amino]carbamate
• PubChem CID: 158280745
• Molecular Formula: C46H56N6O7
• Molecular Weight: 804.99 g/mol
• Exact Mass: 804.42
• IUPAC Name: methyl N-[[(2S)-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]-(oxan-4-yl)amino]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)C5CCOCC5)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C46H56N6O7/c1-27(2)42(49-45(55)57-3)44(54)51-19-5-6-39(51)37-23-34(25-47-37)30-11-7-28(8-12-30)29-9-13-31(14-10-29)35-24-38(48-26-35)40-32-15-16-33(22-32)41(40)43(53)52(50-46(56)58-4)36-17-20-59-21-18-36/h7-14,25-27,32-33,36,39-42H,5-6,15-24H2,1-4H3,(H,49,55)(H,50,56)/t32?,33?,39-,40?,41-,42-/m0/s1
• InChIKey: GKEGXHULTMYLPQ-AALGQQSESA-N
• XLogP: 7.04
• TPSA: 151.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.99
LogP ≤ 5	7.04
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-[[(2S)-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]-(oxan-4-yl)amino]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]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-(oxan-4-yl)amino]carbamate (CID 158280745) is methyl N-[[(2S)-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]-(oxan-4-yl)amino]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]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-(oxan-4-yl)amino]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]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-(oxan-4-yl)amino]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)C5CCOCC5)C4)cc3)cc2)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]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-(oxan-4-yl)amino]carbamate?

The InChIKey is GKEGXHULTMYLPQ-AALGQQSESA-N. The full InChI is InChI=1S/C46H56N6O7/c1-27(2)42(49-45(55)57-3)44(54)51-19-5-6-39(51)37-23-34(25-47-37)30-11-7-28(8-12-30)29-9-13-31(14-10-29)35-24-38(48-26-35)40-32-15-16-33(22-32)41(40)43(53)52(50-46(56)58-4)36-17-20-59-21-18-36/h7-14,25-27,32-33,36,39-42H,5-6,15-24H2,1-4H3,(H,49,55)(H,50,56)/t32?,33?,39-,40?,41-,42-/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]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-(oxan-4-yl)amino]carbamate?

methyl N-[[(2S)-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]-(oxan-4-yl)amino]carbamate has a molecular weight of 804.99 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]-(oxan-4-yl)amino]carbamate is sourced from PubChem (CID 158280745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).