2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide

C18H24ClN3O5 — CID 30902267

IUPAC2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@H](C)[C@@H]1CCCO1
InChIInChI=1S/C18H24ClN3O5/c1-10(2)16(18(24)20-11(3)15-5-4-8-27-15)21-17(23)13-7-6-12(22(25)26)9-14(13)19/h6-7,9-11,15-16H,4-5,8H2,1-3H3,(H,20,24)(H,21,23)/t11-,15+,16+/m1/s1
InChIKeyUJMLTOXSMKCZSF-RLCCDNCMSA-N
MW397.86 g/mol
LogP2.69
Rot. Bonds7

About 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide

2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide (PubChem CID 30902267) has the molecular formula C18H24ClN3O5 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide
PubChem CID30902267
Molecular FormulaC18H24ClN3O5
Molecular Weight397.86 g/mol
Exact Mass397.14
IUPAC Name2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@H](C)[C@@H]1CCCO1
InChIInChI=1S/C18H24ClN3O5/c1-10(2)16(18(24)20-11(3)15-5-4-8-27-15)21-17(23)13-7-6-12(22(25)26)9-14(13)19/h6-7,9-11,15-16H,4-5,8H2,1-3H3,(H,20,24)(H,21,23)/t11-,15+,16+/m1/s1
InChIKeyUJMLTOXSMKCZSF-RLCCDNCMSA-N
XLogP2.69
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.69
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

4-chloro-N-[3-methyl-1-oxo-1-[1-(oxolan-2-yl)ethylamino]butan-2-yl]benzamide
CID 55609498
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide
CID 2549179
5-(2-chloro-4-nitrophenyl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]furan-2-carboxamide
CID 51936855
2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51937947
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
2-chloro-N-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112764895
2-chloro-N-[(2S)-1-[1-(3-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55943592
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55936923
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
CID 55778451

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide (CID 30902267) is 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide is CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@H](C)[C@@H]1CCCO1.
What is the InChIKey of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide?
The InChIKey is UJMLTOXSMKCZSF-RLCCDNCMSA-N. The full InChI is InChI=1S/C18H24ClN3O5/c1-10(2)16(18(24)20-11(3)15-5-4-8-27-15)21-17(23)13-7-6-12(22(25)26)9-14(13)19/h6-7,9-11,15-16H,4-5,8H2,1-3H3,(H,20,24)(H,21,23)/t11-,15+,16+/m1/s1.
What are the key properties of 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide?
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide has a molecular weight of 397.86 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 30902267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).