benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate

C27H30N4O4 — CID 55939943

IUPACbenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C27H30N4O4/c1-3-19(2)24(31-27(34)35-18-20-10-5-4-6-11-20)26(33)30-22-14-9-12-21(16-22)25(32)29-17-23-13-7-8-15-28-23/h4-16,19,24H,3,17-18H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)/t19-,24-/m0/s1
InChIKeyFOFHEZXJJXEQEZ-CYFREDJKSA-N
MW474.56 g/mol
LogP4.29
Rot. Bonds10

About benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate

benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate (PubChem CID 55939943) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate
PubChem CID55939943
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Namebenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C(=O)NCc2ccccn2)c1
InChIInChI=1S/C27H30N4O4/c1-3-19(2)24(31-27(34)35-18-20-10-5-4-6-11-20)26(33)30-22-14-9-12-21(16-22)25(32)29-17-23-13-7-8-15-28-23/h4-16,19,24H,3,17-18H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)/t19-,24-/m0/s1
InChIKeyFOFHEZXJJXEQEZ-CYFREDJKSA-N
XLogP4.29
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
3-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 13177095
benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55939827
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
N-[1-oxo-3-phenyl-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]propan-2-yl]thiophene-2-carboxamide
CID 60555253
benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 5025804
benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 30271496
benzyl N-[(3S)-4-methyl-2-oxo-1-pyridin-2-ylpentan-3-yl]carbamate
CID 46702033
N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
CID 17297031
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
CID 7611160
benzyl N-[(2S,3S)-3-methyl-1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-1-oxopentan-2-yl]carbamate
CID 26683428
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate (CID 55939943) is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(C(=O)NCc2ccccn2)c1.
What is the InChIKey of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate?
The InChIKey is FOFHEZXJJXEQEZ-CYFREDJKSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-3-19(2)24(31-27(34)35-18-20-10-5-4-6-11-20)26(33)30-22-14-9-12-21(16-22)25(32)29-17-23-13-7-8-15-28-23/h4-16,19,24H,3,17-18H2,1-2H3,(H,29,32)(H,30,33)(H,31,34)/t19-,24-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate?
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate has a molecular weight of 474.56 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[3-(pyridin-2-ylmethylcarbamoyl)anilino]pentan-2-yl]carbamate is sourced from PubChem (CID 55939943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).