propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate

C32H37N5O5 — CID 59095808

IUPACpropyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate
SMILESCCCOC(=O)c1cc(C(=O)N[C@H](CO)C(C)(C)C)ccc1-c1ccc(C)nc1C(=O)Nc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C32H37N5O5/c1-7-14-42-31(41)24-15-20(29(39)37-27(17-38)32(4,5)6)9-12-22(24)23-11-8-18(2)33-28(23)30(40)36-21-10-13-25-26(16-21)35-19(3)34-25/h8-13,15-16,27,38H,7,14,17H2,1-6H3,(H,34,35)(H,36,40)(H,37,39)/t27-/m1/s1
InChIKeyFOULZKCAFDNICC-HHHXNRCGSA-N
MW571.68 g/mol
LogP5.20
Rot. Bonds9

About propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate

propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate (PubChem CID 59095808) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate.

Molecular Properties

Compound Namepropyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate
PubChem CID59095808
Molecular FormulaC32H37N5O5
Molecular Weight571.68 g/mol
Exact Mass571.28
IUPAC Namepropyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate
SMILESCCCOC(=O)c1cc(C(=O)N[C@H](CO)C(C)(C)C)ccc1-c1ccc(C)nc1C(=O)Nc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C32H37N5O5/c1-7-14-42-31(41)24-15-20(29(39)37-27(17-38)32(4,5)6)9-12-22(24)23-11-8-18(2)33-28(23)30(40)36-21-10-13-25-26(16-21)35-19(3)34-25/h8-13,15-16,27,38H,7,14,17H2,1-6H3,(H,34,35)(H,36,40)(H,37,39)/t27-/m1/s1
InChIKeyFOULZKCAFDNICC-HHHXNRCGSA-N
XLogP5.20
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate with MolForge

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Related Compounds

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid
CID 22626012
N-(2-methyl-3H-benzimidazol-5-yl)-1H-indole-6-carboxamide
CID 110205491
N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide
CID 61250337
2-(hydroxymethyl)-3-methyl-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 115187183
methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-hydroxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 59095800
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropoxycarbonyl)benzoic acid
CID 22626057
2-(aminomethyl)-N-(2-methyl-3H-benzimidazol-5-yl)pyridine-4-carboxamide
CID 112523669
(2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 79024217
methyl 2-[2-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4-ethoxyphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 59095964
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(4-hydroxy-2,2-dimethylbutyl)carbamoyl]benzoic acid
CID 22626384
4-amino-2,2-dimethyl-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 115156908
2-methyl-N-propyl-3H-benzimidazole-5-carboxamide
CID 594617

Frequently Asked Questions

What is the IUPAC name of propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate?
The IUPAC name of propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate (CID 59095808) is propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate.
What is the SMILES notation for propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate?
The canonical SMILES for propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate is CCCOC(=O)c1cc(C(=O)N[C@H](CO)C(C)(C)C)ccc1-c1ccc(C)nc1C(=O)Nc1ccc2nc(C)[nH]c2c1.
What is the InChIKey of propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate?
The InChIKey is FOULZKCAFDNICC-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-7-14-42-31(41)24-15-20(29(39)37-27(17-38)32(4,5)6)9-12-22(24)23-11-8-18(2)33-28(23)30(40)36-21-10-13-25-26(16-21)35-19(3)34-25/h8-13,15-16,27,38H,7,14,17H2,1-6H3,(H,34,35)(H,36,40)(H,37,39)/t27-/m1/s1.
What are the key properties of propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate?
propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate has a molecular weight of 571.68 g/mol, XLogP of 5.20, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-2-[6-methyl-2-[(2-methyl-3H-benzimidazol-5-yl)carbamoyl]-3-pyridinyl]benzoate is sourced from PubChem (CID 59095808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).