1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C38H46N12O6 — CID 138535393

IUPAC1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCO[C@@H](Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21)[C@H](Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21)OCC
InChIInChI=1S/C38H46N12O6/c1-7-49-29(15-21(5)45-49)35(53)43-37-41-25-17-23(33(39)51)11-13-27(25)47(37)19-31(55-9-3)32(56-10-4)20-48-28-14-12-24(34(40)52)18-26(28)42-38(48)44-36(54)30-16-22(6)46-50(30)8-2/h11-18,31-32H,7-10,19-20H2,1-6H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)/t31-,32-/m0/s1
InChIKeyLIIGXWOGVKUGKI-ACHIHNKUSA-N
MW766.86 g/mol
LogP3.65
Rot. Bonds17

About 1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 138535393) has the molecular formula C38H46N12O6 and a molecular weight of 766.86 g/mol. Its IUPAC name is 1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
PubChem CID138535393
Molecular FormulaC38H46N12O6
Molecular Weight766.86 g/mol
Exact Mass766.37
IUPAC Name1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCO[C@@H](Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21)[C@H](Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21)OCC
InChIInChI=1S/C38H46N12O6/c1-7-49-29(15-21(5)45-49)35(53)43-37-41-25-17-23(33(39)51)11-13-27(25)47(37)19-31(55-9-3)32(56-10-4)20-48-28-14-12-24(34(40)52)18-26(28)42-38(48)44-36(54)30-16-22(6)46-50(30)8-2/h11-18,31-32H,7-10,19-20H2,1-6H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)/t31-,32-/m0/s1
InChIKeyLIIGXWOGVKUGKI-ACHIHNKUSA-N
XLogP3.65
TPSA234.12 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide with MolForge

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Related Compounds

1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 175142097
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131986654
1-[4-[5-acetyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 164874675
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide
CID 164903410
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide;methane
CID 160680478
1-[[(5R)-5-[[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 145380481
1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 164903414
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-iodobenzimidazole-5-carboxamide
CID 164874693
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)benzimidazole-5-carboxamide
CID 131999993
3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride
CID 153318077
1-[4-[4-[(2-aminoacetyl)amino]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 131999952
ethane;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate
CID 145380508

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 138535393) is 1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCO[C@@H](Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21)[C@H](Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21)OCC.
What is the InChIKey of 1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The InChIKey is LIIGXWOGVKUGKI-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H46N12O6/c1-7-49-29(15-21(5)45-49)35(53)43-37-41-25-17-23(33(39)51)11-13-27(25)47(37)19-31(55-9-3)32(56-10-4)20-48-28-14-12-24(34(40)52)18-26(28)42-38(48)44-36(54)30-16-22(6)46-50(30)8-2/h11-18,31-32H,7-10,19-20H2,1-6H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)/t31-,32-/m0/s1.
What are the key properties of 1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 766.86 g/mol, XLogP of 3.65, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 138535393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).