N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C34H35ClN6O7 — CID 85426836

IUPACN-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C(C)C)no1
InChIInChI=1S/C34H35ClN6O7/c1-20(2)30(39-33(44)29-16-21(3)48-40-29)34(45)38-28(18-23-12-8-5-9-13-23)32(43)37-27(17-22-10-6-4-7-11-22)31(42)36-26-15-14-24(41(46)47)19-25(26)35/h4-16,19-20,27-28,30H,17-18H2,1-3H3,(H,36,42)(H,37,43)(H,38,45)(H,39,44)
InChIKeySHBMVTFCFMSMCY-UHFFFAOYSA-N
MW675.14 g/mol
LogP4.39
Rot. Bonds14

About N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 85426836) has the molecular formula C34H35ClN6O7 and a molecular weight of 675.14 g/mol. Its IUPAC name is N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID85426836
Molecular FormulaC34H35ClN6O7
Molecular Weight675.14 g/mol
Exact Mass674.23
IUPAC NameN-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C(C)C)no1
InChIInChI=1S/C34H35ClN6O7/c1-20(2)30(39-33(44)29-16-21(3)48-40-29)34(45)38-28(18-23-12-8-5-9-13-23)32(43)37-27(17-22-10-6-4-7-11-22)31(42)36-26-15-14-24(41(46)47)19-25(26)35/h4-16,19-20,27-28,30H,17-18H2,1-3H3,(H,36,42)(H,37,43)(H,38,45)(H,39,44)
InChIKeySHBMVTFCFMSMCY-UHFFFAOYSA-N
XLogP4.39
TPSA185.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.14
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
CID 162533735
N-(2-chloro-4-nitrophenyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 2962282
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
5-methyl-N-(1-phenylpropan-2-yl)-1,2-oxazole-3-carboxamide
CID 176958817
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 71403951
5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 166611771
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
N-[(1R)-1,2-diphenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 31348831
N-[3-methoxy-1-[[3-methoxy-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 74833669
N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
CID 112767234
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 85426836) is N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NC(C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C(C)C)no1.
What is the InChIKey of N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is SHBMVTFCFMSMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN6O7/c1-20(2)30(39-33(44)29-16-21(3)48-40-29)34(45)38-28(18-23-12-8-5-9-13-23)32(43)37-27(17-22-10-6-4-7-11-22)31(42)36-26-15-14-24(41(46)47)19-25(26)35/h4-16,19-20,27-28,30H,17-18H2,1-3H3,(H,36,42)(H,37,43)(H,38,45)(H,39,44).
What are the key properties of N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 675.14 g/mol, XLogP of 4.39, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 85426836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).