1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate

C27H33N3O4S — CID 70992469

IUPAC1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCN(Cc1ccccc1)C(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C27H33N3O4S/c1-27(2,3)34-25(31)29-23(16-21-10-6-4-7-11-21)14-15-30(18-22-12-8-5-9-13-22)26(32)33-19-24-17-28-20-35-24/h4-13,17,20,23H,14-16,18-19H2,1-3H3,(H,29,31)/t23-/m1/s1
InChIKeyYLXKMLHULPEUCD-HSZRJFAPSA-N
MW495.65 g/mol
LogP5.81
Rot. Bonds10

About 1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate

1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate (PubChem CID 70992469) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
PubChem CID70992469
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCN(Cc1ccccc1)C(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C27H33N3O4S/c1-27(2,3)34-25(31)29-23(16-21-10-6-4-7-11-21)14-15-30(18-22-12-8-5-9-13-22)26(32)33-19-24-17-28-20-35-24/h4-13,17,20,23H,14-16,18-19H2,1-3H3,(H,29,31)/t23-/m1/s1
InChIKeyYLXKMLHULPEUCD-HSZRJFAPSA-N
XLogP5.81
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]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

1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate
CID 66832487
1,3-thiazol-5-ylmethyl N-(1-phenylpentan-2-yl)carbamate
CID 123306319
tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate
CID 123198258
tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate
CID 76528530
1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
CID 11853693
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57405187
benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758936
benzyl N-[(2S,4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 67764798
tert-butyl N-[(2S)-1-[[(2S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67709329
tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 69256917
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate
CID 140557693
4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid
CID 67977409

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate (CID 70992469) is 1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate is CC(C)(C)OC(=O)N[C@H](CCN(Cc1ccccc1)C(=O)OCc1cncs1)Cc1ccccc1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate?
The InChIKey is YLXKMLHULPEUCD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-27(2,3)34-25(31)29-23(16-21-10-6-4-7-11-21)14-15-30(18-22-12-8-5-9-13-22)26(32)33-19-24-17-28-20-35-24/h4-13,17,20,23H,14-16,18-19H2,1-3H3,(H,29,31)/t23-/m1/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate?
1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate has a molecular weight of 495.65 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate is sourced from PubChem (CID 70992469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).