[5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid

C15H20N4O6 — CID 154945026

IUPAC[5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid
SMILESCC(=O)NC(CCCCNC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N4O6/c1-10(20)17-13(4-2-3-9-16-15(22)23)14(21)18-11-5-7-12(8-6-11)19(24)25/h5-8,13,16H,2-4,9H2,1H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyITEPXFZVGCACMO-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.48
Rot. Bonds9

About [5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid

[5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid (PubChem CID 154945026) has the molecular formula C15H20N4O6 and a molecular weight of 352.35 g/mol. Its IUPAC name is [5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid
PubChem CID154945026
Molecular FormulaC15H20N4O6
Molecular Weight352.35 g/mol
Exact Mass352.14
IUPAC Name[5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid
SMILESCC(=O)NC(CCCCNC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N4O6/c1-10(20)17-13(4-2-3-9-16-15(22)23)14(21)18-11-5-7-12(8-6-11)19(24)25/h5-8,13,16H,2-4,9H2,1H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyITEPXFZVGCACMO-UHFFFAOYSA-N
XLogP1.48
TPSA150.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490
[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 75412317
(2R)-2-acetamido-N-(3-hydroxypropyl)-3-(4-nitrophenyl)propanamide
CID 88742419
(2S)-2-methyl-N-(4-nitrophenyl)-5-(propylamino)pentanamide
CID 144537334
(4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 177415879
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 99651950
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 25108794
(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride
CID 14082457
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 91493904
4-[[1-[[1-[[1-[[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 91976917
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid?
The IUPAC name of [5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid (CID 154945026) is [5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid.
What is the SMILES notation for [5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid?
The canonical SMILES for [5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid is CC(=O)NC(CCCCNC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid?
The InChIKey is ITEPXFZVGCACMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O6/c1-10(20)17-13(4-2-3-9-16-15(22)23)14(21)18-11-5-7-12(8-6-11)19(24)25/h5-8,13,16H,2-4,9H2,1H3,(H,17,20)(H,18,21)(H,22,23).
What are the key properties of [5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid?
[5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid has a molecular weight of 352.35 g/mol, XLogP of 1.48, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid is sourced from PubChem (CID 154945026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).