methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C44H55N7O7 — CID 159793167

About methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 159793167) has the molecular formula C44H55N7O7 and a molecular weight of 793.97 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 159793167
• Molecular Formula: C44H55N7O7
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.42
• IUPAC Name: methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)nc4c2C32CC2)C1
• InChI: InChI=1S/C44H55N7O7/c1-7-24(3)36(48-42(54)56-5)40(52)50-19-9-11-31(50)30-21-27(23-45-30)26-13-14-28-34(22-26)58-33-16-15-29-38(35(33)44(28)17-18-44)47-39(46-29)32-12-10-20-51(32)41(53)37(25(4)8-2)49-43(55)57-6/h13-16,22-25,31-32,36-37H,7-12,17-21H2,1-6H3,(H,46,47)(H,48,54)(H,49,55)/t24-,25-,31-,32-,36-,37-/m0/s1
• InChIKey: NIVFBHPSXBCHMF-CSCMUODRSA-N
• XLogP: 7.13
• TPSA: 167.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 159793167) is methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)Oc2ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)nc4c2C32CC2)C1.

What is the InChIKey of methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is NIVFBHPSXBCHMF-CSCMUODRSA-N. The full InChI is InChI=1S/C44H55N7O7/c1-7-24(3)36(48-42(54)56-5)40(52)50-19-9-11-31(50)30-21-27(23-45-30)26-13-14-28-34(22-26)58-33-16-15-29-38(35(33)44(28)17-18-44)47-39(46-29)32-12-10-20-51(32)41(53)37(25(4)8-2)49-43(55)57-6/h13-16,22-25,31-32,36-37H,7-12,17-21H2,1-6H3,(H,46,47)(H,48,54)(H,49,55)/t24-,25-,31-,32-,36-,37-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 793.97 g/mol, XLogP of 7.13, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[(2S)-2-[8-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[3H-chromeno[3,2-e]benzimidazole-11,1'-cyclopropane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 159793167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).