[5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid

C31H38N10O5 — CID 154942625

IUPAC[5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid
SMILESCCn1nc(C)cc1Nc1nc2cc(C(N)=O)ccc2n1CCC1CCN(C(=O)CNc2ccc(C(N)=O)cc2NC(=O)O)CC1
InChIInChI=1S/C31H38N10O5/c1-3-41-26(14-18(2)38-41)37-30-35-24-16-21(29(33)44)5-7-25(24)40(30)13-10-19-8-11-39(12-9-19)27(42)17-34-22-6-4-20(28(32)43)15-23(22)36-31(45)46/h4-7,14-16,19,34,36H,3,8-13,17H2,1-2H3,(H2,32,43)(H2,33,44)(H,35,37)(H,45,46)
InChIKeyXAHAFCLGACUQCN-UHFFFAOYSA-N
MW630.71 g/mol
LogP3.33
Rot. Bonds12

About [5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid

[5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid (PubChem CID 154942625) has the molecular formula C31H38N10O5 and a molecular weight of 630.71 g/mol. Its IUPAC name is [5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid
PubChem CID154942625
Molecular FormulaC31H38N10O5
Molecular Weight630.71 g/mol
Exact Mass630.30
IUPAC Name[5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid
SMILESCCn1nc(C)cc1Nc1nc2cc(C(N)=O)ccc2n1CCC1CCN(C(=O)CNc2ccc(C(N)=O)cc2NC(=O)O)CC1
InChIInChI=1S/C31H38N10O5/c1-3-41-26(14-18(2)38-41)37-30-35-24-16-21(29(33)44)5-7-25(24)40(30)13-10-19-8-11-39(12-9-19)27(42)17-34-22-6-4-20(28(32)43)15-23(22)36-31(45)46/h4-7,14-16,19,34,36H,3,8-13,17H2,1-2H3,(H2,32,43)(H2,33,44)(H,35,37)(H,45,46)
InChIKeyXAHAFCLGACUQCN-UHFFFAOYSA-N
XLogP3.33
TPSA215.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze [5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid with MolForge

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Related Compounds

2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide
CID 138466007
STING agonist 2
CID 132000066
3-[[2-[(4-Carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid
CID 134154240
({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-phenyl-amino)-acetic acid
CID 11070493
N-(3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-tert-butyl-1-methyl-1H-pyrazole-5-carboxamide
CID 15949618
N,N-diisopentyl-2-(phenylamino)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432928
N,N-diisopentyl-2-(4-(methylcarbamoyl)phenylamino)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432932
2-(4-carbamoylphenylamino)-N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432933
2-(benzylamino)-N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432955
2-(2-acetamidoethylamino)-N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432957
N-ethyl-4-[5-[(3-imidazol-1-ylbenzoyl)amino]-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 44449949
N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 44449980

Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid?
The IUPAC name of [5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid (CID 154942625) is [5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid?
The canonical SMILES for [5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid is CCn1nc(C)cc1Nc1nc2cc(C(N)=O)ccc2n1CCC1CCN(C(=O)CNc2ccc(C(N)=O)cc2NC(=O)O)CC1.
What is the InChIKey of [5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid?
The InChIKey is XAHAFCLGACUQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N10O5/c1-3-41-26(14-18(2)38-41)37-30-35-24-16-21(29(33)44)5-7-25(24)40(30)13-10-19-8-11-39(12-9-19)27(42)17-34-22-6-4-20(28(32)43)15-23(22)36-31(45)46/h4-7,14-16,19,34,36H,3,8-13,17H2,1-2H3,(H2,32,43)(H2,33,44)(H,35,37)(H,45,46).
What are the key properties of [5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid?
[5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid has a molecular weight of 630.71 g/mol, XLogP of 3.33, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamoyl-2-[[2-[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 154942625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).