N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

C31H34N4O5 — CID 54145957

IUPACN-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESCCCC=C(c1ccc([N+](=O)[O-])cc1)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCOCC2)c1
InChIInChI=1S/C31H34N4O5/c1-2-3-12-28(24-13-15-27(16-14-24)35(38)39)25-10-7-11-26(22-25)32-30(36)29(21-23-8-5-4-6-9-23)33-31(37)34-17-19-40-20-18-34/h4-16,22,29H,2-3,17-21H2,1H3,(H,32,36)(H,33,37)/t29-/m0/s1
InChIKeyOEJYPYWKTJYHKY-LJAQVGFWSA-N
MW542.64 g/mol
LogP5.42
Rot. Bonds10

About N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (PubChem CID 54145957) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
PubChem CID54145957
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC NameN-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
SMILESCCCC=C(c1ccc([N+](=O)[O-])cc1)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCOCC2)c1
InChIInChI=1S/C31H34N4O5/c1-2-3-12-28(24-13-15-27(16-14-24)35(38)39)25-10-7-11-26(22-25)32-30(36)29(21-23-8-5-4-6-9-23)33-31(37)34-17-19-40-20-18-34/h4-16,22,29H,2-3,17-21H2,1H3,(H,32,36)(H,33,37)/t29-/m0/s1
InChIKeyOEJYPYWKTJYHKY-LJAQVGFWSA-N
XLogP5.42
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(cyanomethylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 87848916
N-[1-(1H-indol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 75605520
N-[1-(1H-indol-6-ylamino)-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 75605295
N-[3-(morpholine-4-carbonyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 42628397
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
N-[1-[[4-(difluoromethyl)-2-oxochromen-7-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide fluoride
CID 161251538
4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
N-[(2R)-1-oxo-3-phenyl-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]morpholine-4-carboxamide
CID 124656040
(2S)-2-aminopentanoic acid;(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
CID 18631423
N-[3-(morpholine-4-carbonyl)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 55797041
N-[(2S)-1-[[(2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 54508039
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 98136294

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (CID 54145957) is N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is CCCC=C(c1ccc([N+](=O)[O-])cc1)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCOCC2)c1.
What is the InChIKey of N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
The InChIKey is OEJYPYWKTJYHKY-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-2-3-12-28(24-13-15-27(16-14-24)35(38)39)25-10-7-11-26(22-25)32-30(36)29(21-23-8-5-4-6-9-23)33-31(37)34-17-19-40-20-18-34/h4-16,22,29H,2-3,17-21H2,1H3,(H,32,36)(H,33,37)/t29-/m0/s1.
What are the key properties of N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[1-(4-nitrophenyl)pent-1-enyl]anilino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 54145957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).