N-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide

C27H41N5O3 — CID 163414314

IUPACN-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide
SMILESCCCN1CCN(c2ccc(C(=O)/N=C3\CCCC[C@H]3C(=O)N[C@@H](CC(C)C)C(N)=O)cc2)CC1
InChIInChI=1S/C27H41N5O3/c1-4-13-31-14-16-32(17-15-31)21-11-9-20(10-12-21)26(34)29-23-8-6-5-7-22(23)27(35)30-24(25(28)33)18-19(2)3/h9-12,19,22,24H,4-8,13-18H2,1-3H3,(H2,28,33)(H,30,35)/b29-23+/t22-,24+/m1/s1
InChIKeyADBUWFVOFDWQNY-DNNAQKEGSA-N
MW483.66 g/mol
LogP3.01
Rot. Bonds9

About N-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide

N-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide (PubChem CID 163414314) has the molecular formula C27H41N5O3 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide
PubChem CID163414314
Molecular FormulaC27H41N5O3
Molecular Weight483.66 g/mol
Exact Mass483.32
IUPAC NameN-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide
SMILESCCCN1CCN(c2ccc(C(=O)/N=C3\CCCC[C@H]3C(=O)N[C@@H](CC(C)C)C(N)=O)cc2)CC1
InChIInChI=1S/C27H41N5O3/c1-4-13-31-14-16-32(17-15-31)21-11-9-20(10-12-21)26(34)29-23-8-6-5-7-22(23)27(35)30-24(25(28)33)18-19(2)3/h9-12,19,22,24H,4-8,13-18H2,1-3H3,(H2,28,33)(H,30,35)/b29-23+/t22-,24+/m1/s1
InChIKeyADBUWFVOFDWQNY-DNNAQKEGSA-N
XLogP3.01
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[(3aS,6S,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 25006131
N-[(2S)-1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 67048663
ethyl 4-methyl-2-[[4-(4-oxopiperidin-1-yl)benzoyl]amino]pentanoate
CID 85189307
(2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid
CID 119363797
N-[(1S)-2-[(3aS,6R,6aR)-6-amino-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
CID 68510644
N-(1-cyclopentylethyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 143609284
N-[1-(6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 87482283
N-[(1S)-2-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
CID 67049109
N-(1-amino-4-methyl-1-oxopentan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 22644636
N-[(1S)-2-[(3aS,6S,6aR)-6-(methylamino)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-propylpiperazin-1-yl)benzamide
CID 68510183
4-(4-hydroxypiperidin-1-yl)-N-(1-propylpiperidin-4-yl)benzamide
CID 111331639
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide (CID 163414314) is N-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide is CCCN1CCN(c2ccc(C(=O)/N=C3\CCCC[C@H]3C(=O)N[C@@H](CC(C)C)C(N)=O)cc2)CC1.
What is the InChIKey of N-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide?
The InChIKey is ADBUWFVOFDWQNY-DNNAQKEGSA-N. The full InChI is InChI=1S/C27H41N5O3/c1-4-13-31-14-16-32(17-15-31)21-11-9-20(10-12-21)26(34)29-23-8-6-5-7-22(23)27(35)30-24(25(28)33)18-19(2)3/h9-12,19,22,24H,4-8,13-18H2,1-3H3,(H2,28,33)(H,30,35)/b29-23+/t22-,24+/m1/s1.
What are the key properties of N-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide?
N-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide has a molecular weight of 483.66 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexylidene]-4-(4-propylpiperazin-1-yl)benzamide is sourced from PubChem (CID 163414314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).