(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid

C34H30N4O5 — CID 139448514

IUPAC(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
SMILESCOc1ccccc1N(C(=O)N1CCN(C(=O)N2c3ccccc3C=Cc3ccccc32)[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C34H30N4O5/c1-43-31-18-10-9-17-29(31)37(26-13-3-2-4-14-26)33(41)35-21-22-36(30(23-35)32(39)40)34(42)38-27-15-7-5-11-24(27)19-20-25-12-6-8-16-28(25)38/h2-20,30H,21-23H2,1H3,(H,39,40)/t30-/m0/s1
InChIKeyMGPXMWAGXPBDOT-PMERELPUSA-N
MW574.64 g/mol
LogP6.47
Rot. Bonds4

About (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid

(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid (PubChem CID 139448514) has the molecular formula C34H30N4O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
PubChem CID139448514
Molecular FormulaC34H30N4O5
Molecular Weight574.64 g/mol
Exact Mass574.22
IUPAC Name(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
SMILESCOc1ccccc1N(C(=O)N1CCN(C(=O)N2c3ccccc3C=Cc3ccccc32)[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C34H30N4O5/c1-43-31-18-10-9-17-29(31)37(26-13-3-2-4-14-26)33(41)35-21-22-36(30(23-35)32(39)40)34(42)38-27-15-7-5-11-24(27)19-20-25-12-6-8-16-28(25)38/h2-20,30H,21-23H2,1H3,(H,39,40)/t30-/m0/s1
InChIKeyMGPXMWAGXPBDOT-PMERELPUSA-N
XLogP6.47
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
CID 139448744
(3S)-4-(benzo[b][1]benzazepine-11-carbonyl)-3-(2-methylsulfonylacetyl)-N,N-diphenylpiperazine-1-carboxamide
CID 163729263
(2S)-1-(diphenylcarbamoyl)-4-(phenothiazine-10-carbonyl)piperazine-2-carboxylic acid;sulfane
CID 163903853
(1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526824
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-2-oxo-N-phenylacetamide
CID 108520976
N-ethyl-4-(2-methoxyphenyl)-N-phenylpiperazine-1-carboxamide
CID 108990100
N-[2-(dimethylamino)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 71941690
(2S)-1-(dipentylcarbamoyl)-4-(3-methyl-3,4-dihydrobenzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid
CID 139449162
methyl 1-(2-methoxybenzoyl)-4-(phenylcarbamoyl)piperazine-2-carboxylate
CID 44783626
N-cyclopropyl-N-(2-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 67307432
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
4-(dipentylcarbamoyl)-1-[(3-methylphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid
CID 18965173

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid (CID 139448514) is (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid is COc1ccccc1N(C(=O)N1CCN(C(=O)N2c3ccccc3C=Cc3ccccc32)[C@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid?
The InChIKey is MGPXMWAGXPBDOT-PMERELPUSA-N. The full InChI is InChI=1S/C34H30N4O5/c1-43-31-18-10-9-17-29(31)37(26-13-3-2-4-14-26)33(41)35-21-22-36(30(23-35)32(39)40)34(42)38-27-15-7-5-11-24(27)19-20-25-12-6-8-16-28(25)38/h2-20,30H,21-23H2,1H3,(H,39,40)/t30-/m0/s1.
What are the key properties of (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid?
(2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid has a molecular weight of 574.64 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzo[b][1]benzazepine-11-carbonyl)-4-[(2-methoxyphenyl)-phenylcarbamoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 139448514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).