methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H58N8O8 — CID 134143095

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCc1c(-c2ccc(-c3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4c3COC)cc2)ccc2[nH]c([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)nc12
InChIInChI=1S/C46H58N8O8/c1-25(2)37(51-45(57)61-7)43(55)53-21-9-11-35(53)41-47-33-19-17-29(31(23-59-5)39(33)49-41)27-13-15-28(16-14-27)30-18-20-34-40(32(30)24-60-6)50-42(48-34)36-12-10-22-54(36)44(56)38(26(3)4)52-46(58)62-8/h13-20,25-26,35-38H,9-12,21-24H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t35-,36-,37-,38-/m0/s1
InChIKeyXAISSAACYRHIHL-ZQWQDMLBSA-N
MW851.02 g/mol
LogP7.15
Rot. Bonds14

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-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]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134143095) has the molecular formula C46H58N8O8 and a molecular weight of 851.02 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]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID134143095
Molecular FormulaC46H58N8O8
Molecular Weight851.02 g/mol
Exact Mass850.44
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCc1c(-c2ccc(-c3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4c3COC)cc2)ccc2[nH]c([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)nc12
InChIInChI=1S/C46H58N8O8/c1-25(2)37(51-45(57)61-7)43(55)53-21-9-11-35(53)41-47-33-19-17-29(31(23-59-5)39(33)49-41)27-13-15-28(16-14-27)30-18-20-34-40(32(30)24-60-6)50-42(48-34)36-12-10-22-54(36)44(56)38(26(3)4)52-46(58)62-8/h13-20,25-26,35-38H,9-12,21-24H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t35-,36-,37-,38-/m0/s1
InChIKeyXAISSAACYRHIHL-ZQWQDMLBSA-N
XLogP7.15
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.02
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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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]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-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]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134143095) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-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]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-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]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCc1c(-c2ccc(-c3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4c3COC)cc2)ccc2[nH]c([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)nc12.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XAISSAACYRHIHL-ZQWQDMLBSA-N. The full InChI is InChI=1S/C46H58N8O8/c1-25(2)37(51-45(57)61-7)43(55)53-21-9-11-35(53)41-47-33-19-17-29(31(23-59-5)39(33)49-41)27-13-15-28(16-14-27)30-18-20-34-40(32(30)24-60-6)50-42(48-34)36-12-10-22-54(36)44(56)38(26(3)4)52-46(58)62-8/h13-20,25-26,35-38H,9-12,21-24H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t35-,36-,37-,38-/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]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-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]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 851.02 g/mol, XLogP of 7.15, 14 rotatable bonds, 4 hydrogen bond donors, and 10 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]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134143095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).