2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide

C20H19ClN4O5 — CID 37040342

IUPAC2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCc1nc2cc(NC(=O)[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)ccc2o1
InChIInChI=1S/C20H19ClN4O5/c1-10(2)18(24-19(26)14-6-5-13(25(28)29)9-15(14)21)20(27)23-12-4-7-17-16(8-12)22-11(3)30-17/h4-10,18H,1-3H3,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeySXLLBNHYOYVFOK-SFHVURJKSA-N
MW430.85 g/mol
LogP4.09
Rot. Bonds6

About 2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide

2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 37040342) has the molecular formula C20H19ClN4O5 and a molecular weight of 430.85 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID37040342
Molecular FormulaC20H19ClN4O5
Molecular Weight430.85 g/mol
Exact Mass430.10
IUPAC Name2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCc1nc2cc(NC(=O)[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)ccc2o1
InChIInChI=1S/C20H19ClN4O5/c1-10(2)18(24-19(26)14-6-5-13(25(28)29)9-15(14)21)20(27)23-12-4-7-17-16(8-12)22-11(3)30-17/h4-10,18H,1-3H3,(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeySXLLBNHYOYVFOK-SFHVURJKSA-N
XLogP4.09
TPSA127.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-chloro-N-[3-methyl-1-oxo-1-[(2-oxochromen-6-yl)amino]butan-2-yl]-4-nitrobenzamide
CID 55979322
2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
CID 74651230
2-chloro-N-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112764895
(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide
CID 25473815
2-chloro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]-4-nitrobenzamide
CID 112764361
2-chloro-N-[(2S)-3-methyl-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55944699
2-chloro-N-[1-[[6-(diethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55784309
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
2-chloro-N-[(2R)-3-methyl-1-[(1-methylpyrazol-3-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 31845013
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide (CID 37040342) is 2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide is Cc1nc2cc(NC(=O)[C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)ccc2o1.
What is the InChIKey of 2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is SXLLBNHYOYVFOK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19ClN4O5/c1-10(2)18(24-19(26)14-6-5-13(25(28)29)9-15(14)21)20(27)23-12-4-7-17-16(8-12)22-11(3)30-17/h4-10,18H,1-3H3,(H,23,27)(H,24,26)/t18-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide?
2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 430.85 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 37040342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).