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

C18H25ClN4O5 — CID 9227826

IUPAC4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C18H25ClN4O5/c1-5-8-20-16(24)11(4)21-18(26)15(10(2)3)22-17(25)12-6-7-13(19)14(9-12)23(27)28/h6-7,9-11,15H,5,8H2,1-4H3,(H,20,24)(H,21,26)(H,22,25)/t11-,15+/m1/s1
InChIKeyRJAPXLSXEUXCRQ-ABAIWWIYSA-N
MW412.87 g/mol
LogP2.03
Rot. Bonds9

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

4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide (PubChem CID 9227826) has the molecular formula C18H25ClN4O5 and a molecular weight of 412.87 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide
PubChem CID9227826
Molecular FormulaC18H25ClN4O5
Molecular Weight412.87 g/mol
Exact Mass412.15
IUPAC Name4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide
SMILESCCCNC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C18H25ClN4O5/c1-5-8-20-16(24)11(4)21-18(26)15(10(2)3)22-17(25)12-6-7-13(19)14(9-12)23(27)28/h6-7,9-11,15H,5,8H2,1-4H3,(H,20,24)(H,21,26)(H,22,25)/t11-,15+/m1/s1
InChIKeyRJAPXLSXEUXCRQ-ABAIWWIYSA-N
XLogP2.03
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.03
H-Bond Donors ≤ 53
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

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4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
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(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide (CID 9227826) is 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide is CCCNC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide?
The InChIKey is RJAPXLSXEUXCRQ-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H25ClN4O5/c1-5-8-20-16(24)11(4)21-18(26)15(10(2)3)22-17(25)12-6-7-13(19)14(9-12)23(27)28/h6-7,9-11,15H,5,8H2,1-4H3,(H,20,24)(H,21,26)(H,22,25)/t11-,15+/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide?
4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide has a molecular weight of 412.87 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 9227826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).