ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate

C30H34N6O5 — CID 154941800

IUPACethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate
SMILESCCOC(=O)C#CC(O)c1cccc2c1nc(Nc1cc(C)nn1CC)n2CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C30H34N6O5/c1-4-36-26(19-21(3)34-36)32-29-33-28-23(25(37)15-16-27(38)40-5-2)13-9-14-24(28)35(29)18-10-17-31-30(39)41-20-22-11-7-6-8-12-22/h6-9,11-14,19,25,37H,4-5,10,17-18,20H2,1-3H3,(H,31,39)(H,32,33)
InChIKeyWPUXTSGRFWPHGL-UHFFFAOYSA-N
MW558.64 g/mol
LogP4.22
Rot. Bonds11

About ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate

ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate (PubChem CID 154941800) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate
PubChem CID154941800
Molecular FormulaC30H34N6O5
Molecular Weight558.64 g/mol
Exact Mass558.26
IUPAC Nameethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate
SMILESCCOC(=O)C#CC(O)c1cccc2c1nc(Nc1cc(C)nn1CC)n2CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C30H34N6O5/c1-4-36-26(19-21(3)34-36)32-29-33-28-23(25(37)15-16-27(38)40-5-2)13-9-14-24(28)35(29)18-10-17-31-30(39)41-20-22-11-7-6-8-12-22/h6-9,11-14,19,25,37H,4-5,10,17-18,20H2,1-3H3,(H,31,39)(H,32,33)
InChIKeyWPUXTSGRFWPHGL-UHFFFAOYSA-N
XLogP4.22
TPSA132.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 154941822
4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid
CID 154942664
benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 154942080
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate
CID 154941989
benzyl N-[3-[5-[amino(hydroxy)methyl]-2-[[4-[5-[5-[[5-carbamoyl-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-2-yl]carbamoyl]-3-methylpyrazol-1-yl]pentyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]benzimidazol-1-yl]propyl]carbamate
CID 154957460
[3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate
CID 154941805
benzyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]-4-oxobutyl]carbamate
CID 55844686
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
CID 146416496
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate?
The IUPAC name of ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate (CID 154941800) is ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate.
What is the SMILES notation for ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate?
The canonical SMILES for ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate is CCOC(=O)C#CC(O)c1cccc2c1nc(Nc1cc(C)nn1CC)n2CCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate?
The InChIKey is WPUXTSGRFWPHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-4-36-26(19-21(3)34-36)32-29-33-28-23(25(37)15-16-27(38)40-5-2)13-9-14-24(28)35(29)18-10-17-31-30(39)41-20-22-11-7-6-8-12-22/h6-9,11-14,19,25,37H,4-5,10,17-18,20H2,1-3H3,(H,31,39)(H,32,33).
What are the key properties of ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate?
ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate has a molecular weight of 558.64 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate is sourced from PubChem (CID 154941800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).