methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate

C42H56N8O7 — CID 134298175

About methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134298175) has the molecular formula C42H56N8O7 and a molecular weight of 784.96 g/mol. Its IUPAC name is methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134298175
• Molecular Formula: C42H56N8O7
• Molecular Weight: 784.96 g/mol
• Exact Mass: 784.43
• IUPAC Name: methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCn1c2cc(NC(=O)[C@@H]3CCCN3C(=O)C(NC(=O)OC)C(C)C)ccc2c2ccc(-c3cnc([C@@H]4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc21
• InChI: InChI=1S/C42H56N8O7/c1-8-9-18-48-33-21-26(30-23-43-37(45-30)31-12-10-19-49(31)39(52)35(24(2)3)46-41(54)56-6)14-16-28(33)29-17-15-27(22-34(29)48)44-38(51)32-13-11-20-50(32)40(53)36(25(4)5)47-42(55)57-7/h14-17,21-25,31-32,35-36H,8-13,18-20H2,1-7H3,(H,43,45)(H,44,51)(H,46,54)(H,47,55)/t31-,32-,35?,36?/m0/s1
• InChIKey: FUCHEPDTXMZLKJ-CRLAGQQASA-N
• XLogP: 6.34
• TPSA: 179.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.96
LogP ≤ 5	6.34
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-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134298175) is methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCn1c2cc(NC(=O)[C@@H]3CCCN3C(=O)C(NC(=O)OC)C(C)C)ccc2c2ccc(-c3cnc([C@@H]4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]3)cc21.

What is the InChIKey of methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FUCHEPDTXMZLKJ-CRLAGQQASA-N. The full InChI is InChI=1S/C42H56N8O7/c1-8-9-18-48-33-21-26(30-23-43-37(45-30)31-12-10-19-49(31)39(52)35(24(2)3)46-41(54)56-6)14-16-28(33)29-17-15-27(22-34(29)48)44-38(51)32-13-11-20-50(32)40(53)36(25(4)5)47-42(55)57-7/h14-17,21-25,31-32,35-36H,8-13,18-20H2,1-7H3,(H,43,45)(H,44,51)(H,46,54)(H,47,55)/t31-,32-,35?,36?/m0/s1.

What are the key properties of methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 784.96 g/mol, XLogP of 6.34, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(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]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134298175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).