pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate

C29H29N5O4S — CID 24753856

IUPACpyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate
SMILESCC(C)NC(=O)C(NC(=O)OCc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C29H29N5O4S/c1-18(2)32-28(36)26(34-29(37)38-17-19-5-3-13-31-16-19)20-7-9-21(10-8-20)27(35)33-24-15-22(11-12-23(24)30)25-6-4-14-39-25/h3-16,18,26H,17,30H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)
InChIKeyCMUOPSLPUHTWPE-UHFFFAOYSA-N
MW543.65 g/mol
LogP5.14
Rot. Bonds9

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

pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate (PubChem CID 24753856) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate
PubChem CID24753856
Molecular FormulaC29H29N5O4S
Molecular Weight543.65 g/mol
Exact Mass543.19
IUPAC Namepyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate
SMILESCC(C)NC(=O)C(NC(=O)OCc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C29H29N5O4S/c1-18(2)32-28(36)26(34-29(37)38-17-19-5-3-13-31-16-19)20-7-9-21(10-8-20)27(35)33-24-15-22(11-12-23(24)30)25-6-4-14-39-25/h3-16,18,26H,17,30H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)
InChIKeyCMUOPSLPUHTWPE-UHFFFAOYSA-N
XLogP5.14
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.14
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-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate (CID 24753856) is pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate is CC(C)NC(=O)C(NC(=O)OCc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate?
The InChIKey is CMUOPSLPUHTWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-18(2)32-28(36)26(34-29(37)38-17-19-5-3-13-31-16-19)20-7-9-21(10-8-20)27(35)33-24-15-22(11-12-23(24)30)25-6-4-14-39-25/h3-16,18,26H,17,30H2,1-2H3,(H,32,36)(H,33,35)(H,34,37).
What are the key properties of pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate?
pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate has a molecular weight of 543.65 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-oxo-2-(propan-2-ylamino)ethyl]carbamate is sourced from PubChem (CID 24753856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).