N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide

C19H29N3O4S — CID 10222337

IUPACN-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide
SMILESCCCCC(CS)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H29N3O4S/c1-4-5-6-14(12-27)18(23)21-17(11-13(2)3)19(24)20-15-7-9-16(10-8-15)22(25)26/h7-10,13-14,17,27H,4-6,11-12H2,1-3H3,(H,20,24)(H,21,23)/t14?,17-/m0/s1
InChIKeyGUQLSDAPEWQELT-JRZJBTRGSA-N
MW395.53 g/mol
LogP3.80
Rot. Bonds11

About N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide

N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide (PubChem CID 10222337) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide
PubChem CID10222337
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC NameN-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide
SMILESCCCCC(CS)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H29N3O4S/c1-4-5-6-14(12-27)18(23)21-17(11-13(2)3)19(24)20-15-7-9-16(10-8-15)22(25)26/h7-10,13-14,17,27H,4-6,11-12H2,1-3H3,(H,20,24)(H,21,23)/t14?,17-/m0/s1
InChIKeyGUQLSDAPEWQELT-JRZJBTRGSA-N
XLogP3.80
TPSA101.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.80
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134826769
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
(2S)-2-methyl-N-(4-nitrophenyl)-5-(propylamino)pentanamide
CID 144537334
4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid
CID 141017607
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(4-nitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 124929689
2-(1-aminopropyl)-N-[4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-1,3-oxazole-4-carboxamide
CID 3602632
butyl N-(4-nitrophenyl)carbamate
CID 522878
(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide
CID 39963659
[5-acetamido-6-(4-nitroanilino)-6-oxohexyl]carbamic acid
CID 154945026
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide?
The IUPAC name of N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide (CID 10222337) is N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide?
The canonical SMILES for N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide is CCCCC(CS)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide?
The InChIKey is GUQLSDAPEWQELT-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-4-5-6-14(12-27)18(23)21-17(11-13(2)3)19(24)20-15-7-9-16(10-8-15)22(25)26/h7-10,13-14,17,27H,4-6,11-12H2,1-3H3,(H,20,24)(H,21,23)/t14?,17-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide?
N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide has a molecular weight of 395.53 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]-2-(sulfanylmethyl)hexanamide is sourced from PubChem (CID 10222337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).