pyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate

C26H23N5O4S — CID 24753854

IUPACpyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate
SMILESNC(=O)C(NC(=O)OCc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C26H23N5O4S/c27-20-10-9-19(22-4-2-12-36-22)13-21(20)30-25(33)18-7-5-17(6-8-18)23(24(28)32)31-26(34)35-15-16-3-1-11-29-14-16/h1-14,23H,15,27H2,(H2,28,32)(H,30,33)(H,31,34)
InChIKeyLLNRILXMCRAJKE-UHFFFAOYSA-N
MW501.57 g/mol
LogP4.10
Rot. Bonds8

About pyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate

pyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate (PubChem CID 24753854) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate
PubChem CID24753854
Molecular FormulaC26H23N5O4S
Molecular Weight501.57 g/mol
Exact Mass501.15
IUPAC Namepyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate
SMILESNC(=O)C(NC(=O)OCc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C26H23N5O4S/c27-20-10-9-19(22-4-2-12-36-22)13-21(20)30-25(33)18-7-5-17(6-8-18)23(24(28)32)31-26(34)35-15-16-3-1-11-29-14-16/h1-14,23H,15,27H2,(H2,28,32)(H,30,33)(H,31,34)
InChIKeyLLNRILXMCRAJKE-UHFFFAOYSA-N
XLogP4.10
TPSA149.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.10
H-Bond Donors ≤ 54
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 pyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate (CID 24753854) is pyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate is NC(=O)C(NC(=O)OCc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate?
The InChIKey is LLNRILXMCRAJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4S/c27-20-10-9-19(22-4-2-12-36-22)13-21(20)30-25(33)18-7-5-17(6-8-18)23(24(28)32)31-26(34)35-15-16-3-1-11-29-14-16/h1-14,23H,15,27H2,(H2,28,32)(H,30,33)(H,31,34).
What are the key properties of pyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate?
pyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate has a molecular weight of 501.57 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[2-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 24753854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).