methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate

C29H26N4O5 — CID 25155418

IUPACmethyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(N)c(NC(=O)c3ccc(CNC(=O)OCc4cccnc4)cc3)c2)cc1
InChIInChI=1S/C29H26N4O5/c1-37-28(35)23-10-8-21(9-11-23)24-12-13-25(30)26(15-24)33-27(34)22-6-4-19(5-7-22)17-32-29(36)38-18-20-3-2-14-31-16-20/h2-16H,17-18,30H2,1H3,(H,32,36)(H,33,34)
InChIKeyWDHUKJOENWSXSH-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.80
Rot. Bonds8

About methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate

methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate (PubChem CID 25155418) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate
PubChem CID25155418
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC Namemethyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(N)c(NC(=O)c3ccc(CNC(=O)OCc4cccnc4)cc3)c2)cc1
InChIInChI=1S/C29H26N4O5/c1-37-28(35)23-10-8-21(9-11-23)24-12-13-25(30)26(15-24)33-27(34)22-6-4-19(5-7-22)17-32-29(36)38-18-20-3-2-14-31-16-20/h2-16H,17-18,30H2,1H3,(H,32,36)(H,33,34)
InChIKeyWDHUKJOENWSXSH-UHFFFAOYSA-N
XLogP4.80
TPSA132.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate?
The IUPAC name of methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate (CID 25155418) is methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(N)c(NC(=O)c3ccc(CNC(=O)OCc4cccnc4)cc3)c2)cc1.
What is the InChIKey of methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate?
The InChIKey is WDHUKJOENWSXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-37-28(35)23-10-8-21(9-11-23)24-12-13-25(30)26(15-24)33-27(34)22-6-4-19(5-7-22)17-32-29(36)38-18-20-3-2-14-31-16-20/h2-16H,17-18,30H2,1H3,(H,32,36)(H,33,34).
What are the key properties of methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate?
methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate has a molecular weight of 510.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate is sourced from PubChem (CID 25155418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).