methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C45H54N8O7 — CID 134298157

About methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 134298157) has the molecular formula C45H54N8O7 and a molecular weight of 818.98 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 134298157
• Molecular Formula: C45H54N8O7
• Molecular Weight: 818.98 g/mol
• Exact Mass: 818.41
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCCn1c2cc(NC(=O)[C@@H]3CCCN3C(=O)C(NC(=O)OC)C(C)C)ccc2c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)cc21
• InChI: InChI=1S/C45H54N8O7/c1-6-7-21-51-36-24-29(33-26-46-40(48-33)34-15-11-22-52(34)43(56)39(50-45(58)60-5)28-13-9-8-10-14-28)17-19-31(36)32-20-18-30(25-37(32)51)47-41(54)35-16-12-23-53(35)42(55)38(27(2)3)49-44(57)59-4/h8-10,13-14,17-20,24-27,34-35,38-39H,6-7,11-12,15-16,21-23H2,1-5H3,(H,46,48)(H,47,54)(H,49,57)(H,50,58)/t34-,35-,38?,39+/m0/s1
• InChIKey: VJCSNYHAQDXJQK-MQATZSRESA-N
• XLogP: 7.06
• TPSA: 179.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.98
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 134298157) is methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCCCn1c2cc(NC(=O)[C@@H]3CCCN3C(=O)C(NC(=O)OC)C(C)C)ccc2c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)cc21.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is VJCSNYHAQDXJQK-MQATZSRESA-N. The full InChI is InChI=1S/C45H54N8O7/c1-6-7-21-51-36-24-29(33-26-46-40(48-33)34-15-11-22-52(34)43(56)39(50-45(58)60-5)28-13-9-8-10-14-28)17-19-31(36)32-20-18-30(25-37(32)51)47-41(54)35-16-12-23-53(35)42(55)38(27(2)3)49-44(57)59-4/h8-10,13-14,17-20,24-27,34-35,38-39H,6-7,11-12,15-16,21-23H2,1-5H3,(H,46,48)(H,47,54)(H,49,57)(H,50,58)/t34-,35-,38?,39+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 818.98 g/mol, XLogP of 7.06, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 134298157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).