[(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid

C44H54N8O6 — CID 67530040

IUPAC[(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCCCC1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C44H54N8O6/c1-25(2)37(49-43(55)58-6)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(5)44(56)57/h13-20,23-26,35-38H,7-12,21-22H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,56,57)/t35?,36-,37-,38-/m0/s1
InChIKeyITQCYJICLQLQMH-MYHQZBQWSA-N
MW790.97 g/mol
LogP7.90
Rot. Bonds10

About [(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid

[(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid (PubChem CID 67530040) has the molecular formula C44H54N8O6 and a molecular weight of 790.97 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid
PubChem CID67530040
Molecular FormulaC44H54N8O6
Molecular Weight790.97 g/mol
Exact Mass790.42
IUPAC Name[(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCCCC1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)cc3)cc2[nH]1)C(C)C
InChIInChI=1S/C44H54N8O6/c1-25(2)37(49-43(55)58-6)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(5)44(56)57/h13-20,23-26,35-38H,7-12,21-22H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,56,57)/t35?,36-,37-,38-/m0/s1
InChIKeyITQCYJICLQLQMH-MYHQZBQWSA-N
XLogP7.90
TPSA176.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid (CID 67530040) is [(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCCCC1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)cc3)cc2[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid?
The InChIKey is ITQCYJICLQLQMH-MYHQZBQWSA-N. The full InChI is InChI=1S/C44H54N8O6/c1-25(2)37(49-43(55)58-6)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(5)44(56)57/h13-20,23-26,35-38H,7-12,21-22H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,56,57)/t35?,36-,37-,38-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid?
[(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid has a molecular weight of 790.97 g/mol, XLogP of 7.90, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[6-[4-[2-[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]-methylcarbamic acid is sourced from PubChem (CID 67530040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).