(2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid

C29H40N4O4 — CID 22850669

IUPAC(2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C29H40N4O4/c1-3-5-13-19-30(20-14-6-4-2)28(36)31-21-22-32(26(23-31)27(34)35)29(37)33(24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-12,15-18,26H,3-6,13-14,19-23H2,1-2H3,(H,34,35)/t26-/m0/s1
InChIKeyOCZZSQRGBFEJLE-SANMLTNESA-N
MW508.66 g/mol
LogP5.82
Rot. Bonds11

About (2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid

(2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid (PubChem CID 22850669) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is (2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
PubChem CID22850669
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name(2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C29H40N4O4/c1-3-5-13-19-30(20-14-6-4-2)28(36)31-21-22-32(26(23-31)27(34)35)29(37)33(24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-12,15-18,26H,3-6,13-14,19-23H2,1-2H3,(H,34,35)/t26-/m0/s1
InChIKeyOCZZSQRGBFEJLE-SANMLTNESA-N
XLogP5.82
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid (CID 22850669) is (2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid is CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
The InChIKey is OCZZSQRGBFEJLE-SANMLTNESA-N. The full InChI is InChI=1S/C29H40N4O4/c1-3-5-13-19-30(20-14-6-4-2)28(36)31-21-22-32(26(23-31)27(34)35)29(37)33(24-15-9-7-10-16-24)25-17-11-8-12-18-25/h7-12,15-18,26H,3-6,13-14,19-23H2,1-2H3,(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid?
(2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid has a molecular weight of 508.66 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(dipentylcarbamoyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 22850669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).