2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid

C41H36N2O5 — CID 174413970

IUPAC2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid
SMILESNCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)C3Cc4ccccc4-c4ccc5c(c43)CCCC5CC(=O)O)cc2O)cc1
InChIInChI=1S/C41H36N2O5/c42-23-24-12-14-25(15-13-24)29-8-3-4-10-34(29)41(48)43-36-19-16-28(21-37(36)44)40(47)35-20-26-6-1-2-9-30(26)33-18-17-31-27(22-38(45)46)7-5-11-32(31)39(33)35/h1-4,6,8-10,12-19,21,27,35,44H,5,7,11,20,22-23,42H2,(H,43,48)(H,45,46)
InChIKeyVSHYFHWYNKJJOF-UHFFFAOYSA-N
MW636.75 g/mol
LogP7.85
Rot. Bonds8

About 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid

2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid (PubChem CID 174413970) has the molecular formula C41H36N2O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid
PubChem CID174413970
Molecular FormulaC41H36N2O5
Molecular Weight636.75 g/mol
Exact Mass636.26
IUPAC Name2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid
SMILESNCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)C3Cc4ccccc4-c4ccc5c(c43)CCCC5CC(=O)O)cc2O)cc1
InChIInChI=1S/C41H36N2O5/c42-23-24-12-14-25(15-13-24)29-8-3-4-10-34(29)41(48)43-36-19-16-28(21-37(36)44)40(47)35-20-26-6-1-2-9-30(26)33-18-17-31-27(22-38(45)46)7-5-11-32(31)39(33)35/h1-4,6,8-10,12-19,21,27,35,44H,5,7,11,20,22-23,42H2,(H,43,48)(H,45,46)
InChIKeyVSHYFHWYNKJJOF-UHFFFAOYSA-N
XLogP7.85
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-methylbenzoyl]-8-chloro-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid;1H-1,5-benzodiazepine
CID 174301236
2-[4-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide
CID 174310594
2-[2-(aminomethyl)phenyl]-N-[4-[1-[3-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide
CID 174413976
2-[2-(aminomethyl)phenyl]-N-[4-[1-[4-(dimethylamino)butyl]-1,2,3,4,5,6-hexahydrochrysene-5-carbonyl]phenyl]benzamide;1H-1,5-benzodiazepine
CID 174352414
2-[3-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 23130330
(4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone
CID 174360304
N-[2-hydroxy-4-(5,6,7,8-tetrahydrofuro[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
CID 139750485
2-[4-(aminomethyl)phenyl]-N-(5-methyl-2-oxo-1H-pyridin-3-yl)benzamide
CID 166383798
2-(7-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 82543452
2-[4-(aminomethyl)phenyl]-N-[4-[1-(3,4-dimethoxyphenyl)sulfonyl-2,3,4,5-tetrahydrochrysene-5-carbonyl]phenyl]benzamide
CID 174303208
N-[4-(aminomethyl)-2-methoxyphenyl]-3-hydroxy-2-methylbenzamide
CID 104847667
4-(aminomethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide;hydrochloride
CID 119263397

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid?
The IUPAC name of 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid (CID 174413970) is 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid is NCc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)C3Cc4ccccc4-c4ccc5c(c43)CCCC5CC(=O)O)cc2O)cc1.
What is the InChIKey of 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid?
The InChIKey is VSHYFHWYNKJJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N2O5/c42-23-24-12-14-25(15-13-24)29-8-3-4-10-34(29)41(48)43-36-19-16-28(21-37(36)44)40(47)35-20-26-6-1-2-9-30(26)33-18-17-31-27(22-38(45)46)7-5-11-32(31)39(33)35/h1-4,6,8-10,12-19,21,27,35,44H,5,7,11,20,22-23,42H2,(H,43,48)(H,45,46).
What are the key properties of 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid?
2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid has a molecular weight of 636.75 g/mol, XLogP of 7.85, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[2-[4-(aminomethyl)phenyl]benzoyl]amino]-3-hydroxybenzoyl]-1,2,3,4,5,6-hexahydrochrysen-1-yl]acetic acid is sourced from PubChem (CID 174413970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).