methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H54N8O6 — CID 58348777

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C44H54N8O6/c1-25(2)37(49-43(55)57-5)41(53)51-21-9-7-11-35(51)39-45-31-19-17-29(23-33(31)47-39)27-13-15-28(16-14-27)30-18-20-32-34(24-30)48-40(46-32)36-12-8-10-22-52(36)42(54)38(26(3)4)50-44(56)58-6/h13-20,23-26,35-38H,7-12,21-22H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35-,36-,37-,38-/m0/s1
InChIKeyQPLNXRGVSQDSGC-ZQWQDMLBSA-N
MW790.97 g/mol
LogP7.64
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58348777) has the molecular formula C44H54N8O6 and a molecular weight of 790.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58348777
Molecular FormulaC44H54N8O6
Molecular Weight790.97 g/mol
Exact Mass790.42
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C44H54N8O6/c1-25(2)37(49-43(55)57-5)41(53)51-21-9-7-11-35(51)39-45-31-19-17-29(23-33(31)47-39)27-13-15-28(16-14-27)30-18-20-32-34(24-30)48-40(46-32)36-12-8-10-22-52(36)42(54)38(26(3)4)50-44(56)58-6/h13-20,23-26,35-38H,7-12,21-22H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35-,36-,37-,38-/m0/s1
InChIKeyQPLNXRGVSQDSGC-ZQWQDMLBSA-N
XLogP7.64
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-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-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58348777) is methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QPLNXRGVSQDSGC-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H54N8O6/c1-25(2)37(49-43(55)57-5)41(53)51-21-9-7-11-35(51)39-45-31-19-17-29(23-33(31)47-39)27-13-15-28(16-14-27)30-18-20-32-34(24-30)48-40(46-32)36-12-8-10-22-52(36)42(54)38(26(3)4)50-44(56)58-6/h13-20,23-26,35-38H,7-12,21-22H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35-,36-,37-,38-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 790.97 g/mol, XLogP of 7.64, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58348777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).