N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide

C33H36FN3O4 — CID 158301383

IUPACN-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide
SMILESCC1(NC(=O)C[C@H](NC(=O)CCc2ccc(F)cc2)C(=O)CCCNC(=O)c2cccc(-c3ccccc3)c2)CC1
InChIInChI=1S/C33H36FN3O4/c1-33(18-19-33)37-31(40)22-28(36-30(39)17-14-23-12-15-27(34)16-13-23)29(38)11-6-20-35-32(41)26-10-5-9-25(21-26)24-7-3-2-4-8-24/h2-5,7-10,12-13,15-16,21,28H,6,11,14,17-20,22H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t28-/m0/s1
InChIKeyGMNPNACLEKEPCY-NDEPHWFRSA-N
MW557.67 g/mol
LogP4.75
Rot. Bonds14

About N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide

N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide (PubChem CID 158301383) has the molecular formula C33H36FN3O4 and a molecular weight of 557.67 g/mol. Its IUPAC name is N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide
PubChem CID158301383
Molecular FormulaC33H36FN3O4
Molecular Weight557.67 g/mol
Exact Mass557.27
IUPAC NameN-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide
SMILESCC1(NC(=O)C[C@H](NC(=O)CCc2ccc(F)cc2)C(=O)CCCNC(=O)c2cccc(-c3ccccc3)c2)CC1
InChIInChI=1S/C33H36FN3O4/c1-33(18-19-33)37-31(40)22-28(36-30(39)17-14-23-12-15-27(34)16-13-23)29(38)11-6-20-35-32(41)26-10-5-9-25(21-26)24-7-3-2-4-8-24/h2-5,7-10,12-13,15-16,21,28H,6,11,14,17-20,22H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t28-/m0/s1
InChIKeyGMNPNACLEKEPCY-NDEPHWFRSA-N
XLogP4.75
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide
CID 129047958
1-N-butyl-3-N-[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051094
N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 129048005
N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide
CID 129048290
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327
3-(4-fluorophenyl)-N-(1-phenylethyl)propanamide
CID 47112649
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylbenzamide
CID 110359324
2-[[3-(4-fluorophenyl)benzoyl]amino]acetic acid
CID 169198623
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide
CID 134801377

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide?
The IUPAC name of N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide (CID 158301383) is N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide.
What is the SMILES notation for N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide?
The canonical SMILES for N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide is CC1(NC(=O)C[C@H](NC(=O)CCc2ccc(F)cc2)C(=O)CCCNC(=O)c2cccc(-c3ccccc3)c2)CC1.
What is the InChIKey of N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide?
The InChIKey is GMNPNACLEKEPCY-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H36FN3O4/c1-33(18-19-33)37-31(40)22-28(36-30(39)17-14-23-12-15-27(34)16-13-23)29(38)11-6-20-35-32(41)26-10-5-9-25(21-26)24-7-3-2-4-8-24/h2-5,7-10,12-13,15-16,21,28H,6,11,14,17-20,22H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t28-/m0/s1.
What are the key properties of N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide?
N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide has a molecular weight of 557.67 g/mol, XLogP of 4.75, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide is sourced from PubChem (CID 158301383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).