benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate

C23H26N4O3S — CID 56585905

IUPACbenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C23H26N4O3S/c1-3-16(2)21(27-23(29)30-14-17-7-5-4-6-8-17)22(28)25-13-20-26-19(15-31-20)18-9-11-24-12-10-18/h4-12,15-16,21H,3,13-14H2,1-2H3,(H,25,28)(H,27,29)/t16-,21-/m0/s1
InChIKeyLUQPNUCERSVDDF-KKSFZXQISA-N
MW438.55 g/mol
LogP4.16
Rot. Bonds9

About benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate

benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate (PubChem CID 56585905) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate
PubChem CID56585905
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Namebenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C23H26N4O3S/c1-3-16(2)21(27-23(29)30-14-17-7-5-4-6-8-17)22(28)25-13-20-26-19(15-31-20)18-9-11-24-12-10-18/h4-12,15-16,21H,3,13-14H2,1-2H3,(H,25,28)(H,27,29)/t16-,21-/m0/s1
InChIKeyLUQPNUCERSVDDF-KKSFZXQISA-N
XLogP4.16
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
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
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
benzyl N-[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 1103584
3-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]propanamide
CID 110318189
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
(2S)-2-(2-ethoxyethoxy)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
CID 94796279
(2R)-2-(2-ethoxyethoxy)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
CID 94796280
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate
CID 49396049
benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 40607644
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate (CID 56585905) is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1nc(-c2ccncc2)cs1.
What is the InChIKey of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate?
The InChIKey is LUQPNUCERSVDDF-KKSFZXQISA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-16(2)21(27-23(29)30-14-17-7-5-4-6-8-17)22(28)25-13-20-26-19(15-31-20)18-9-11-24-12-10-18/h4-12,15-16,21H,3,13-14H2,1-2H3,(H,25,28)(H,27,29)/t16-,21-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate?
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate has a molecular weight of 438.55 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylamino]pentan-2-yl]carbamate is sourced from PubChem (CID 56585905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).