methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H47Cl2FN8O7 — CID 67683334

About methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67683334) has the molecular formula C41H47Cl2FN8O7 and a molecular weight of 853.78 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-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-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67683334
• Molecular Formula: C41H47Cl2FN8O7
• Molecular Weight: 853.78 g/mol
• Exact Mass: 852.29
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)OCc2c-3ccc(-c3nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3Cl)c2F)c(Cl)[nH]1)C(C)C
• InChI: InChI=1S/C41H47Cl2FN8O7/c1-19(2)30(47-40(55)57-5)38(53)51-15-7-9-26(51)36-45-32(34(42)49-36)21-11-12-23-22-13-14-24(29(44)25(22)18-59-28(23)17-21)33-35(43)50-37(46-33)27-10-8-16-52(27)39(54)31(20(3)4)48-41(56)58-6/h11-14,17,19-20,26-27,30-31H,7-10,15-16,18H2,1-6H3,(H,45,49)(H,46,50)(H,47,55)(H,48,56)/t26-,27-,30-,31-/m0/s1
• InChIKey: FWNFRVNIDBQNGK-FXZOGHEHSA-N
• XLogP: 7.56
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.78
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-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-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67683334) is methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-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-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-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-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)OCc2c-3ccc(-c3nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3Cl)c2F)c(Cl)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FWNFRVNIDBQNGK-FXZOGHEHSA-N. The full InChI is InChI=1S/C41H47Cl2FN8O7/c1-19(2)30(47-40(55)57-5)38(53)51-15-7-9-26(51)36-45-32(34(42)49-36)21-11-12-23-22-13-14-24(29(44)25(22)18-59-28(23)17-21)33-35(43)50-37(46-33)27-10-8-16-52(27)39(54)31(20(3)4)48-41(56)58-6/h11-14,17,19-20,26-27,30-31H,7-10,15-16,18H2,1-6H3,(H,45,49)(H,46,50)(H,47,55)(H,48,56)/t26-,27-,30-,31-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 853.78 g/mol, XLogP of 7.56, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[3-[5-chloro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]-7-fluoro-6H-benzo[c]chromen-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67683334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).