(2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide

C34H50N6O4 — CID 86750500

IUPAC(2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide
SMILESCCCCCN(CCCCC)C(=O)[C@@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@@H](C(=O)NCCNCC(N)=O)C1
InChIInChI=1S/C34H50N6O4/c1-3-5-13-22-38(23-14-6-4-2)33(43)27-19-24-39(30(25-27)32(42)37-21-20-36-26-31(35)41)34(44)40(28-15-9-7-10-16-28)29-17-11-8-12-18-29/h7-12,15-18,27,30,36H,3-6,13-14,19-26H2,1-2H3,(H2,35,41)(H,37,42)/t27-,30-/m1/s1
InChIKeyOIUDTQFPVHQGHZ-POURPWNDSA-N
MW606.81 g/mol
LogP4.43
Rot. Bonds17

About (2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide

(2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide (PubChem CID 86750500) has the molecular formula C34H50N6O4 and a molecular weight of 606.81 g/mol. Its IUPAC name is (2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide.

Molecular Properties

Compound Name(2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide
PubChem CID86750500
Molecular FormulaC34H50N6O4
Molecular Weight606.81 g/mol
Exact Mass606.39
IUPAC Name(2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide
SMILESCCCCCN(CCCCC)C(=O)[C@@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@@H](C(=O)NCCNCC(N)=O)C1
InChIInChI=1S/C34H50N6O4/c1-3-5-13-22-38(23-14-6-4-2)33(43)27-19-24-39(30(25-27)32(42)37-21-20-36-26-31(35)41)34(44)40(28-15-9-7-10-16-28)29-17-11-8-12-18-29/h7-12,15-18,27,30,36H,3-6,13-14,19-26H2,1-2H3,(H2,35,41)(H,37,42)/t27-,30-/m1/s1
InChIKeyOIUDTQFPVHQGHZ-POURPWNDSA-N
XLogP4.43
TPSA128.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.81
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide with MolForge

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Related Compounds

4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperidine-2-carboxylic acid
CID 19968472
benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate
CID 19004129
2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide
CID 18965140
2-N-methyl-2-N-[2-(methylamino)ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,2,4-tricarboxamide
CID 19004111
4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
CID 18965173
(2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide
CID 70084885
1-acetyl-N-[2-(N-methylanilino)ethyl]pyrrolidine-2-carboxamide
CID 86911818
4-amino-N,N-dipentylcyclohexane-1-carboxamide
CID 60947028
1-benzyl-N-pentylpiperidine-4-carboxamide
CID 45011479
N-butyl-2-[3-(N-methylanilino)propylamino]acetamide
CID 60693948
N-[3-(N-ethylanilino)propyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32795265
4-N-benzyl-1-N-pentyl-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109149705

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide?
The IUPAC name of (2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide (CID 86750500) is (2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide.
What is the SMILES notation for (2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide?
The canonical SMILES for (2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide is CCCCCN(CCCCC)C(=O)[C@@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@@H](C(=O)NCCNCC(N)=O)C1.
What is the InChIKey of (2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide?
The InChIKey is OIUDTQFPVHQGHZ-POURPWNDSA-N. The full InChI is InChI=1S/C34H50N6O4/c1-3-5-13-22-38(23-14-6-4-2)33(43)27-19-24-39(30(25-27)32(42)37-21-20-36-26-31(35)41)34(44)40(28-15-9-7-10-16-28)29-17-11-8-12-18-29/h7-12,15-18,27,30,36H,3-6,13-14,19-26H2,1-2H3,(H2,35,41)(H,37,42)/t27-,30-/m1/s1.
What are the key properties of (2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide?
(2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide has a molecular weight of 606.81 g/mol, XLogP of 4.43, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-N-[2-[(2-amino-2-oxoethyl)amino]ethyl]-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperidine-1,2,4-tricarboxamide is sourced from PubChem (CID 86750500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).