N-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C36H44FN5O4 — CID 10416557

IUPACN-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)c1c(CCN2CCN(C(=O)C(Cc3ccc(F)cc3)NC(=O)C3CCCN3)[C@@H](CCC=O)C2)ccc2ccccc12
InChIInChI=1S/C36H44FN5O4/c1-2-38-35(45)33-27(14-13-26-7-3-4-9-30(26)33)17-19-41-20-21-42(29(24-41)8-6-22-43)36(46)32(23-25-11-15-28(37)16-12-25)40-34(44)31-10-5-18-39-31/h3-4,7,9,11-16,22,29,31-32,39H,2,5-6,8,10,17-21,23-24H2,1H3,(H,38,45)(H,40,44)/t29-,31?,32?/m0/s1
InChIKeyPTYJGKKDXAUJIR-BVSUDCSKSA-N
MW629.78 g/mol
LogP3.24
Rot. Bonds13

About N-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

N-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10416557) has the molecular formula C36H44FN5O4 and a molecular weight of 629.78 g/mol. Its IUPAC name is N-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID10416557
Molecular FormulaC36H44FN5O4
Molecular Weight629.78 g/mol
Exact Mass629.34
IUPAC NameN-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)c1c(CCN2CCN(C(=O)C(Cc3ccc(F)cc3)NC(=O)C3CCCN3)[C@@H](CCC=O)C2)ccc2ccccc12
InChIInChI=1S/C36H44FN5O4/c1-2-38-35(45)33-27(14-13-26-7-3-4-9-30(26)33)17-19-41-20-21-42(29(24-41)8-6-22-43)36(46)32(23-25-11-15-28(37)16-12-25)40-34(44)31-10-5-18-39-31/h3-4,7,9,11-16,22,29,31-32,39H,2,5-6,8,10,17-21,23-24H2,1H3,(H,38,45)(H,40,44)/t29-,31?,32?/m0/s1
InChIKeyPTYJGKKDXAUJIR-BVSUDCSKSA-N
XLogP3.24
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.78
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2S)-4-[3-(4-chlorophenyl)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10100486
N-[3-(4-fluorophenyl)-1-[4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 91256276
N-[1-[4-[3-(3,4-difluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 91053091
1-[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 18223665
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 24875551
(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 123663301
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 122081520
N-[1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 91575712
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid
CID 104983399

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 10416557) is N-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCNC(=O)c1c(CCN2CCN(C(=O)C(Cc3ccc(F)cc3)NC(=O)C3CCCN3)[C@@H](CCC=O)C2)ccc2ccccc12.
What is the InChIKey of N-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is PTYJGKKDXAUJIR-BVSUDCSKSA-N. The full InChI is InChI=1S/C36H44FN5O4/c1-2-38-35(45)33-27(14-13-26-7-3-4-9-30(26)33)17-19-41-20-21-42(29(24-41)8-6-22-43)36(46)32(23-25-11-15-28(37)16-12-25)40-34(44)31-10-5-18-39-31/h3-4,7,9,11-16,22,29,31-32,39H,2,5-6,8,10,17-21,23-24H2,1H3,(H,38,45)(H,40,44)/t29-,31?,32?/m0/s1.
What are the key properties of N-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
N-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 629.78 g/mol, XLogP of 3.24, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-4-[2-[1-(ethylcarbamoyl)naphthalen-2-yl]ethyl]-2-(3-oxopropyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10416557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).