(2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid

C35H34N4O7 — CID 155473197

IUPAC(2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)C(O)N2CCN(C(=O)N3c4ccccc4CC(=O)c4ccccc43)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C35H34N4O7/c1-45-26-15-11-24(12-16-26)38(25-13-17-27(46-2)18-14-25)34(43)36-19-20-37(31(22-36)33(41)42)35(44)39-29-9-5-3-7-23(29)21-32(40)28-8-4-6-10-30(28)39/h3-18,31,34,43H,19-22H2,1-2H3,(H,41,42)/t31-,34?/m0/s1
InChIKeyBUZYMIWGLMFSGO-PTYUOYDSSA-N
MW622.68 g/mol
LogP4.89
Rot. Bonds7

About (2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid

(2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid (PubChem CID 155473197) has the molecular formula C35H34N4O7 and a molecular weight of 622.68 g/mol. Its IUPAC name is (2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid
PubChem CID155473197
Molecular FormulaC35H34N4O7
Molecular Weight622.68 g/mol
Exact Mass622.24
IUPAC Name(2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)C(O)N2CCN(C(=O)N3c4ccccc4CC(=O)c4ccccc43)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C35H34N4O7/c1-45-26-15-11-24(12-16-26)38(25-13-17-27(46-2)18-14-25)34(43)36-19-20-37(31(22-36)33(41)42)35(44)39-29-9-5-3-7-23(29)21-32(40)28-8-4-6-10-30(28)39/h3-18,31,34,43H,19-22H2,1-2H3,(H,41,42)/t31-,34?/m0/s1
InChIKeyBUZYMIWGLMFSGO-PTYUOYDSSA-N
XLogP4.89
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.68
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-4-(3-phenylprop-2-ynoyl)piperazine-2-carboxylic acid
CID 139448767
(3S)-3-N-methylsulfonyl-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide
CID 166897251
(3S)-3-N-(dimethylsulfamoyl)-4-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)-1-N,1-N-diphenylpiperazine-1,3-dicarboxamide
CID 166897316
ethane;5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide
CID 143893495
(3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124691341
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612773
2-[2-hydroxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethylidene]-3H-inden-1-one
CID 67753273
1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3477313
4-(4-methoxyphenyl)sulfonyl-1-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612924
1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4279687
(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 8687503

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid (CID 155473197) is (2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid is COc1ccc(N(c2ccc(OC)cc2)C(O)N2CCN(C(=O)N3c4ccccc4CC(=O)c4ccccc43)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid?
The InChIKey is BUZYMIWGLMFSGO-PTYUOYDSSA-N. The full InChI is InChI=1S/C35H34N4O7/c1-45-26-15-11-24(12-16-26)38(25-13-17-27(46-2)18-14-25)34(43)36-19-20-37(31(22-36)33(41)42)35(44)39-29-9-5-3-7-23(29)21-32(40)28-8-4-6-10-30(28)39/h3-18,31,34,43H,19-22H2,1-2H3,(H,41,42)/t31-,34?/m0/s1.
What are the key properties of (2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid?
(2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid has a molecular weight of 622.68 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[hydroxy-(4-methoxy-N-(4-methoxyphenyl)anilino)methyl]-1-(5-oxo-6H-benzo[b][1]benzazepine-11-carbonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 155473197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).