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

C51H61N9O6S — CID 57388841

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc(-c4ccc(N5CCCCC5)cc4)c(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)s3)cc2[nH]1)C(C)C
InChIInChI=1S/C51H61N9O6S/c1-29(2)43(56-50(63)65-5)48(61)59-24-10-12-40(59)46-52-36-20-16-32(26-38(36)54-46)42-28-35(31-14-18-34(19-15-31)58-22-8-7-9-23-58)45(67-42)33-17-21-37-39(27-33)55-47(53-37)41-13-11-25-60(41)49(62)44(30(3)4)57-51(64)66-6/h14-21,26-30,40-41,43-44H,7-13,22-25H2,1-6H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t40-,41-,43-,44-/m0/s1
InChIKeyLFKOHWGTGIZJGF-SAGVNGFISA-N
MW928.17 g/mol
LogP9.58
Rot. Bonds12

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

methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57388841) has the molecular formula C51H61N9O6S and a molecular weight of 928.17 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID57388841
Molecular FormulaC51H61N9O6S
Molecular Weight928.17 g/mol
Exact Mass927.45
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc(-c4ccc(N5CCCCC5)cc4)c(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)s3)cc2[nH]1)C(C)C
InChIInChI=1S/C51H61N9O6S/c1-29(2)43(56-50(63)65-5)48(61)59-24-10-12-40(59)46-52-36-20-16-32(26-38(36)54-46)42-28-35(31-14-18-34(19-15-31)58-22-8-7-9-23-58)45(67-42)33-17-21-37-39(27-33)55-47(53-37)41-13-11-25-60(41)49(62)44(30(3)4)57-51(64)66-6/h14-21,26-30,40-41,43-44H,7-13,22-25H2,1-6H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t40-,41-,43-,44-/m0/s1
InChIKeyLFKOHWGTGIZJGF-SAGVNGFISA-N
XLogP9.58
TPSA177.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.17
LogP ≤ 59.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-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-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57388841) is methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-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-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc(-c4ccc(N5CCCCC5)cc4)c(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)s3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LFKOHWGTGIZJGF-SAGVNGFISA-N. The full InChI is InChI=1S/C51H61N9O6S/c1-29(2)43(56-50(63)65-5)48(61)59-24-10-12-40(59)46-52-36-20-16-32(26-38(36)54-46)42-28-35(31-14-18-34(19-15-31)58-22-8-7-9-23-58)45(67-42)33-17-21-37-39(27-33)55-47(53-37)41-13-11-25-60(41)49(62)44(30(3)4)57-51(64)66-6/h14-21,26-30,40-41,43-44H,7-13,22-25H2,1-6H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t40-,41-,43-,44-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 928.17 g/mol, XLogP of 9.58, 12 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-[6-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-(4-piperidin-1-ylphenyl)thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57388841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).