2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid

C30H32N2O10 — CID 5348700

IUPAC2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCOc1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NC(C(=O)O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C30H32N2O10/c1-37-21-13-17(14-22(38-2)26(21)41-5)12-20(29(34)32-25(30(35)36)18-10-8-7-9-11-18)31-28(33)19-15-23(39-3)27(42-6)24(16-19)40-4/h7-16,25H,1-6H3,(H,31,33)(H,32,34)(H,35,36)/b20-12-
InChIKeyUKYXXPGGDYNYCY-NDENLUEZSA-N
MW580.59 g/mol
LogP3.45
Rot. Bonds13

About 2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid

2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 5348700) has the molecular formula C30H32N2O10 and a molecular weight of 580.59 g/mol. Its IUPAC name is 2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid
PubChem CID5348700
Molecular FormulaC30H32N2O10
Molecular Weight580.59 g/mol
Exact Mass580.21
IUPAC Name2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCOc1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NC(C(=O)O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C30H32N2O10/c1-37-21-13-17(14-22(38-2)26(21)41-5)12-20(29(34)32-25(30(35)36)18-10-8-7-9-11-18)31-28(33)19-15-23(39-3)27(42-6)24(16-19)40-4/h7-16,25H,1-6H3,(H,31,33)(H,32,34)(H,35,36)/b20-12-
InChIKeyUKYXXPGGDYNYCY-NDENLUEZSA-N
XLogP3.45
TPSA150.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid (CID 5348700) is 2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid is COc1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NC(C(=O)O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is UKYXXPGGDYNYCY-NDENLUEZSA-N. The full InChI is InChI=1S/C30H32N2O10/c1-37-21-13-17(14-22(38-2)26(21)41-5)12-20(29(34)32-25(30(35)36)18-10-8-7-9-11-18)31-28(33)19-15-23(39-3)27(42-6)24(16-19)40-4/h7-16,25H,1-6H3,(H,31,33)(H,32,34)(H,35,36)/b20-12-.
What are the key properties of 2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid?
2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 580.59 g/mol, XLogP of 3.45, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[(Z)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 5348700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).