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

C20H24ClN3O4S — CID 51937947

IUPAC2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCc1cc([C@H](C)NC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)c(C)s1
InChIInChI=1S/C20H24ClN3O4S/c1-10(2)18(20(26)22-12(4)16-8-11(3)29-13(16)5)23-19(25)15-7-6-14(24(27)28)9-17(15)21/h6-10,12,18H,1-5H3,(H,22,26)(H,23,25)/t12-,18-/m0/s1
InChIKeyMABLJRJZPFIDBT-SGTLLEGYSA-N
MW437.95 g/mol
LogP4.56
Rot. Bonds7

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

2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 51937947) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID51937947
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC Name2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCc1cc([C@H](C)NC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)c(C)s1
InChIInChI=1S/C20H24ClN3O4S/c1-10(2)18(20(26)22-12(4)16-8-11(3)29-13(16)5)23-19(25)15-7-6-14(24(27)28)9-17(15)21/h6-10,12,18H,1-5H3,(H,22,26)(H,23,25)/t12-,18-/m0/s1
InChIKeyMABLJRJZPFIDBT-SGTLLEGYSA-N
XLogP4.56
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 54.56
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

2-chloro-N-[3-methyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112765745
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
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
4-chloro-N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 39167663
4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 39167661
2-chloro-N-[3-methyl-1-(1-naphthalen-2-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112762265
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51937950
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide
CID 30902267
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (CID 51937947) is 2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is Cc1cc([C@H](C)NC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)c(C)s1.
What is the InChIKey of 2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is MABLJRJZPFIDBT-SGTLLEGYSA-N. The full InChI is InChI=1S/C20H24ClN3O4S/c1-10(2)18(20(26)22-12(4)16-8-11(3)29-13(16)5)23-19(25)15-7-6-14(24(27)28)9-17(15)21/h6-10,12,18H,1-5H3,(H,22,26)(H,23,25)/t12-,18-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 437.95 g/mol, XLogP of 4.56, 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)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 51937947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).