pyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate

C23H23N5O4 — CID 44560369

IUPACpyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate
SMILESNCC(=O)Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C23H23N5O4/c24-12-21(29)27-19-5-1-2-6-20(19)28-22(30)18-9-7-16(8-10-18)14-26-23(31)32-15-17-4-3-11-25-13-17/h1-11,13H,12,14-15,24H2,(H,26,31)(H,27,29)(H,28,30)
InChIKeyFORDAHCNACZSJT-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.66
Rot. Bonds8

About pyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 44560369) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID44560369
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Namepyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate
SMILESNCC(=O)Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C23H23N5O4/c24-12-21(29)27-19-5-1-2-6-20(19)28-22(30)18-9-7-16(8-10-18)14-26-23(31)32-15-17-4-3-11-25-13-17/h1-11,13H,12,14-15,24H2,(H,26,31)(H,27,29)(H,28,30)
InChIKeyFORDAHCNACZSJT-UHFFFAOYSA-N
XLogP2.66
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate (CID 44560369) is pyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate is NCC(=O)Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is FORDAHCNACZSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c24-12-21(29)27-19-5-1-2-6-20(19)28-22(30)18-9-7-16(8-10-18)14-26-23(31)32-15-17-4-3-11-25-13-17/h1-11,13H,12,14-15,24H2,(H,26,31)(H,27,29)(H,28,30).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 433.47 g/mol, XLogP of 2.66, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[[2-[(2-aminoacetyl)amino]phenyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 44560369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).