(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide

C27H41N5O4 — CID 23823300

IUPAC(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide
SMILESCC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)C2CC2)[C@@H](C(=O)NC2CCC(N)CC2)C1
InChIInChI=1S/C27H41N5O4/c1-18(2)16-30(17-19-3-11-23(12-4-19)32(35)36)24-13-14-31(27(34)20-5-6-20)25(15-24)26(33)29-22-9-7-21(28)8-10-22/h3-4,11-12,18,20-22,24-25H,5-10,13-17,28H2,1-2H3,(H,29,33)/t21?,22?,24?,25-/m1/s1
InChIKeyLSADYNQSUZSLIN-LDDVEIQISA-N
MW499.66 g/mol
LogP3.21
Rot. Bonds9

About (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide

(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide (PubChem CID 23823300) has the molecular formula C27H41N5O4 and a molecular weight of 499.66 g/mol. Its IUPAC name is (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide
PubChem CID23823300
Molecular FormulaC27H41N5O4
Molecular Weight499.66 g/mol
Exact Mass499.32
IUPAC Name(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide
SMILESCC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)C2CC2)[C@@H](C(=O)NC2CCC(N)CC2)C1
InChIInChI=1S/C27H41N5O4/c1-18(2)16-30(17-19-3-11-23(12-4-19)32(35)36)24-13-14-31(27(34)20-5-6-20)25(15-24)26(33)29-22-9-7-21(28)8-10-22/h3-4,11-12,18,20-22,24-25H,5-10,13-17,28H2,1-2H3,(H,29,33)/t21?,22?,24?,25-/m1/s1
InChIKeyLSADYNQSUZSLIN-LDDVEIQISA-N
XLogP3.21
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide
CID 23988309
(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[benzyl(2-methylpropyl)amino]piperidine-2-carboxamide
CID 23795098
(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]piperidine-2-carboxamide
CID 23933944
(2R)-N-(4-aminocyclohexyl)-4-[cyclohexylmethyl(cyclopropyl)amino]-1-(cyclopropanecarbonyl)piperidine-2-carboxamide
CID 23856406
4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23732317
(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23938929
(2R)-N-(4-aminocyclohexyl)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 23762319
N-(2-aminoethyl)-1-(4-methylbenzoyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]pyrrolidine-2-carboxamide
CID 23905595
N-(4-aminocyclohexyl)-1-(2-methoxyacetyl)-4-[(2-methylphenyl)methyl-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23796494
(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]piperidine-2-carboxamide
CID 23795951
4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine
CID 23993708
N-(4-aminocyclohexyl)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 23819307

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide (CID 23823300) is (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide is CC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)C2CC2)[C@@H](C(=O)NC2CCC(N)CC2)C1.
What is the InChIKey of (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide?
The InChIKey is LSADYNQSUZSLIN-LDDVEIQISA-N. The full InChI is InChI=1S/C27H41N5O4/c1-18(2)16-30(17-19-3-11-23(12-4-19)32(35)36)24-13-14-31(27(34)20-5-6-20)25(15-24)26(33)29-22-9-7-21(28)8-10-22/h3-4,11-12,18,20-22,24-25H,5-10,13-17,28H2,1-2H3,(H,29,33)/t21?,22?,24?,25-/m1/s1.
What are the key properties of (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide?
(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide is sourced from PubChem (CID 23823300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).