benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate

C41H55N7O6 — CID 19004129

IUPACbenzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate
SMILESCCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C(C(=O)NCCN(CC(N)=O)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C41H55N7O6/c1-3-5-16-25-44(26-17-6-4-2)39(51)45-28-29-47(40(52)48(34-20-12-8-13-21-34)35-22-14-9-15-23-35)36(30-45)38(50)43-24-27-46(31-37(42)49)41(53)54-32-33-18-10-7-11-19-33/h7-15,18-23,36H,3-6,16-17,24-32H2,1-2H3,(H2,42,49)(H,43,50)
InChIKeyXZKYROQPUCPYJC-UHFFFAOYSA-N
MW741.93 g/mol
LogP5.97
Rot. Bonds18

About benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate

benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate (PubChem CID 19004129) has the molecular formula C41H55N7O6 and a molecular weight of 741.93 g/mol. Its IUPAC name is benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate
PubChem CID19004129
Molecular FormulaC41H55N7O6
Molecular Weight741.93 g/mol
Exact Mass741.42
IUPAC Namebenzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate
SMILESCCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C(C(=O)NCCN(CC(N)=O)C(=O)OCc2ccccc2)C1
InChIInChI=1S/C41H55N7O6/c1-3-5-16-25-44(26-17-6-4-2)39(51)45-28-29-47(40(52)48(34-20-12-8-13-21-34)35-22-14-9-15-23-35)36(30-45)38(50)43-24-27-46(31-37(42)49)41(53)54-32-33-18-10-7-11-19-33/h7-15,18-23,36H,3-6,16-17,24-32H2,1-2H3,(H2,42,49)(H,43,50)
InChIKeyXZKYROQPUCPYJC-UHFFFAOYSA-N
XLogP5.97
TPSA148.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.93
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate with MolForge

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Related Compounds

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
(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
(2S)-2-(2-bromoethyl)-4-N,4-N-dipentyl-1-N,1-N-diphenylpiperazine-1,4-dicarboxamide
CID 70084885
4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperidine-2-carboxylic acid
CID 19968472
benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate
CID 70962858
benzyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-N-pentylcarbamate
CID 54265370
tert-butyl (3R)-3-[pentadecyl(phenylmethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 167356492
benzyl 4-[2-[ethyl(methyl)amino]ethylcarbamoyl]piperidine-1-carboxylate
CID 60592903
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate (CID 19004129) is benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate is CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)C(C(=O)NCCN(CC(N)=O)C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is XZKYROQPUCPYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N7O6/c1-3-5-16-25-44(26-17-6-4-2)39(51)45-28-29-47(40(52)48(34-20-12-8-13-21-34)35-22-14-9-15-23-35)36(30-45)38(50)43-24-27-46(31-37(42)49)41(53)54-32-33-18-10-7-11-19-33/h7-15,18-23,36H,3-6,16-17,24-32H2,1-2H3,(H2,42,49)(H,43,50).
What are the key properties of benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate?
benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 741.93 g/mol, XLogP of 5.97, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-amino-2-oxoethyl)-N-[2-[[4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 19004129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).