methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H53N7O6 — CID 148969898

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 148969898) has the molecular formula C46H53N7O6 and a molecular weight of 799.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 148969898
• Molecular Formula: C46H53N7O6
• Molecular Weight: 799.97 g/mol
• Exact Mass: 799.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC#Cc1cc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)ccc1-c1ccc2c3c(ccc2c1)N=C([C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)C3
• InChI: InChI=1S/C46H53N7O6/c1-8-11-28-23-31(37-25-47-42(49-37)39-13-10-21-53(39)44(55)41(27(4)5)51-46(57)59-7)15-17-32(28)29-14-18-33-30(22-29)16-19-35-34(33)24-36(48-35)38-12-9-20-52(38)43(54)40(26(2)3)50-45(56)58-6/h14-19,22-23,25-27,38-41H,9-10,12-13,20-21,24H2,1-7H3,(H,47,49)(H,50,56)(H,51,57)/t38-,39-,40-,41-/m0/s1
• InChIKey: PTQWSGUTEAXBDA-MFDNGWNGSA-N
• XLogP: 7.31
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.97
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 148969898) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC#Cc1cc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)ccc1-c1ccc2c3c(ccc2c1)N=C([C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)C3.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PTQWSGUTEAXBDA-MFDNGWNGSA-N. The full InChI is InChI=1S/C46H53N7O6/c1-8-11-28-23-31(37-25-47-42(49-37)39-13-10-21-53(39)44(55)41(27(4)5)51-46(57)59-7)15-17-32(28)29-14-18-33-30(22-29)16-19-35-34(33)24-36(48-35)38-12-9-20-52(38)43(54)40(26(2)3)50-45(56)58-6/h14-19,22-23,25-27,38-41H,9-10,12-13,20-21,24H2,1-7H3,(H,47,49)(H,50,56)(H,51,57)/t38-,39-,40-,41-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 799.97 g/mol, XLogP of 7.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-benzo[e]indol-7-yl]-3-prop-1-ynylphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 148969898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).