N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide

C23H35N5O5 — CID 42724930

IUPACN-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(C(=O)C(NC(=O)c2cccc([N+](=O)[O-])c2)C(C)CC)CC1C
InChIInChI=1S/C23H35N5O5/c1-5-7-11-24-23(31)27-13-12-26(15-17(27)4)22(30)20(16(3)6-2)25-21(29)18-9-8-10-19(14-18)28(32)33/h8-10,14,16-17,20H,5-7,11-13,15H2,1-4H3,(H,24,31)(H,25,29)
InChIKeySZFKWWIBOSRDKZ-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.78
Rot. Bonds9

About N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide

N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide (PubChem CID 42724930) has the molecular formula C23H35N5O5 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide
PubChem CID42724930
Molecular FormulaC23H35N5O5
Molecular Weight461.56 g/mol
Exact Mass461.26
IUPAC NameN-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(C(=O)C(NC(=O)c2cccc([N+](=O)[O-])c2)C(C)CC)CC1C
InChIInChI=1S/C23H35N5O5/c1-5-7-11-24-23(31)27-13-12-26(15-17(27)4)22(30)20(16(3)6-2)25-21(29)18-9-8-10-19(14-18)28(32)33/h8-10,14,16-17,20H,5-7,11-13,15H2,1-4H3,(H,24,31)(H,25,29)
InChIKeySZFKWWIBOSRDKZ-UHFFFAOYSA-N
XLogP2.78
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.78
H-Bond Donors ≤ 52
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

N-butyl-2-methyl-4-[3-methyl-2-(propanoylamino)pentanoyl]piperazine-1-carboxamide
CID 42724923
N-butyl-4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
CID 42710406
4-(2-benzamido-3-phenylpropanoyl)-N-butyl-2-methylpiperazine-1-carboxamide
CID 42707549
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
4-[2-[(4-butylbenzoyl)amino]-3-methylpentanoyl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 4675891
2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide
CID 4316747
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 4539298
4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42710442
N-[3-methyl-1-[3-methyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]heptanamide
CID 42707667
3-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119211447
N-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119377800
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide?
The IUPAC name of N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide (CID 42724930) is N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide?
The canonical SMILES for N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide is CCCCNC(=O)N1CCN(C(=O)C(NC(=O)c2cccc([N+](=O)[O-])c2)C(C)CC)CC1C.
What is the InChIKey of N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide?
The InChIKey is SZFKWWIBOSRDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O5/c1-5-7-11-24-23(31)27-13-12-26(15-17(27)4)22(30)20(16(3)6-2)25-21(29)18-9-8-10-19(14-18)28(32)33/h8-10,14,16-17,20H,5-7,11-13,15H2,1-4H3,(H,24,31)(H,25,29).
What are the key properties of N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide?
N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-4-[3-methyl-2-[(3-nitrobenzoyl)amino]pentanoyl]piperazine-1-carboxamide is sourced from PubChem (CID 42724930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).