(2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid

C32H44N4O4 — CID 139449162

IUPAC(2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)N1CCN(C(=O)N2C3=C(C=Cc4ccccc42)CC(C)C=C3)C[C@H]1C(=O)O
InChIInChI=1S/C32H44N4O4/c1-4-6-10-18-33(19-11-7-5-2)31(39)35-21-20-34(23-29(35)30(37)38)32(40)36-27-13-9-8-12-25(27)15-16-26-22-24(3)14-17-28(26)36/h8-9,12-17,24,29H,4-7,10-11,18-23H2,1-3H3,(H,37,38)/t24?,29-/m0/s1
InChIKeyLCCODZQPGCPYDL-PEFOLFAWSA-N
MW548.73 g/mol
LogP6.36
Rot. Bonds9

About (2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid

(2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid (PubChem CID 139449162) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is (2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid
PubChem CID139449162
Molecular FormulaC32H44N4O4
Molecular Weight548.73 g/mol
Exact Mass548.34
IUPAC Name(2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid
SMILESCCCCCN(CCCCC)C(=O)N1CCN(C(=O)N2C3=C(C=Cc4ccccc42)CC(C)C=C3)C[C@H]1C(=O)O
InChIInChI=1S/C32H44N4O4/c1-4-6-10-18-33(19-11-7-5-2)31(39)35-21-20-34(23-29(35)30(37)38)32(40)36-27-13-9-8-12-25(27)15-16-26-22-24(3)14-17-28(26)36/h8-9,12-17,24,29H,4-7,10-11,18-23H2,1-3H3,(H,37,38)/t24?,29-/m0/s1
InChIKeyLCCODZQPGCPYDL-PEFOLFAWSA-N
XLogP6.36
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.36
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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Related Compounds

4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
CID 18965173
(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
CID 139448744
(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
CID 139448514
(3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide
CID 163729263
3-methyl-11-pent-2-ynyl-3,4-dihydrobenzo[b][1]benzazepine
CID 163999897
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
(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
CID 163903853
(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
(2S)-4-(6H-benzo[c][1,5]benzoxazepine-11-carbonyl)-1-(diphenylcarbamoyl)piperazine-2-carboxylic acid
CID 139448722
1-[butyl-(2-carboxy-4-phenylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 71322423

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid (CID 139449162) is (2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid is CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N2C3=C(C=Cc4ccccc42)CC(C)C=C3)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid?
The InChIKey is LCCODZQPGCPYDL-PEFOLFAWSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-4-6-10-18-33(19-11-7-5-2)31(39)35-21-20-34(23-29(35)30(37)38)32(40)36-27-13-9-8-12-25(27)15-16-26-22-24(3)14-17-28(26)36/h8-9,12-17,24,29H,4-7,10-11,18-23H2,1-3H3,(H,37,38)/t24?,29-/m0/s1.
What are the key properties of (2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid?
(2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid has a molecular weight of 548.73 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 139449162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).