N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid

C38H39N3O4 — CID 158047362

IUPACN-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid
SMILESCC1=C(c2ccccc2)C=C(C(=O)O)C1.[H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)C2=CC(c3ccccc3)=C(C)C2)cc1
InChIInChI=1S/C25H27N3O2.C13H12O2/c1-16-14-21(15-22(16)19-6-4-3-5-7-19)25(30)28-17(2)23(29)13-10-18-8-11-20(12-9-18)24(26)27;1-9-7-11(13(14)15)8-12(9)10-5-3-2-4-6-10/h3-9,11-12,15,17H,10,13-14H2,1-2H3,(H3,26,27)(H,28,30);2-6,8H,7H2,1H3,(H,14,15)/t17-;/m0./s1
InChIKeyFJBPASNZNGVXKU-LMOVPXPDSA-N
MW601.75 g/mol
LogP6.66
Rot. Bonds10

About N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid

N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid (PubChem CID 158047362) has the molecular formula C38H39N3O4 and a molecular weight of 601.75 g/mol. Its IUPAC name is N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound NameN-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid
PubChem CID158047362
Molecular FormulaC38H39N3O4
Molecular Weight601.75 g/mol
Exact Mass601.29
IUPAC NameN-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid
SMILESCC1=C(c2ccccc2)C=C(C(=O)O)C1.[H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)C2=CC(c3ccccc3)=C(C)C2)cc1
InChIInChI=1S/C25H27N3O2.C13H12O2/c1-16-14-21(15-22(16)19-6-4-3-5-7-19)25(30)28-17(2)23(29)13-10-18-8-11-20(12-9-18)24(26)27;1-9-7-11(13(14)15)8-12(9)10-5-3-2-4-6-10/h3-9,11-12,15,17H,10,13-14H2,1-2H3,(H3,26,27)(H,28,30);2-6,8H,7H2,1H3,(H,14,15)/t17-;/m0./s1
InChIKeyFJBPASNZNGVXKU-LMOVPXPDSA-N
XLogP6.66
TPSA133.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 162262767
N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide
CID 148566938
(2R)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-6-(4-hydroxyphenyl)-2-(2-phenylethyl)hexanamide
CID 158669430
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 156653793
(2R)-2-amino-N-[(2S)-5-(4-carbamimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide;(2R)-2-amino-N-[(2S)-5-(4-ethanimidoylphenyl)-1-(4-hydroxyphenyl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 161252116
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 159292459
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 160984993
4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
CID 22010102
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid?
The IUPAC name of N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid (CID 158047362) is N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid.
What is the SMILES notation for N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid?
The canonical SMILES for N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid is CC1=C(c2ccccc2)C=C(C(=O)O)C1.[H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)C2=CC(c3ccccc3)=C(C)C2)cc1.
What is the InChIKey of N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid?
The InChIKey is FJBPASNZNGVXKU-LMOVPXPDSA-N. The full InChI is InChI=1S/C25H27N3O2.C13H12O2/c1-16-14-21(15-22(16)19-6-4-3-5-7-19)25(30)28-17(2)23(29)13-10-18-8-11-20(12-9-18)24(26)27;1-9-7-11(13(14)15)8-12(9)10-5-3-2-4-6-10/h3-9,11-12,15,17H,10,13-14H2,1-2H3,(H3,26,27)(H,28,30);2-6,8H,7H2,1H3,(H,14,15)/t17-;/m0./s1.
What are the key properties of N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid?
N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid has a molecular weight of 601.75 g/mol, XLogP of 6.66, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 158047362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).