1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate

C30H36N4O5S — CID 59603321

IUPAC1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(C(C)C)oc2c1
InChIInChI=1S/C30H36N4O5S/c1-19(2)15-34(29(36)22-10-11-24-27(13-22)39-28(32-24)20(3)4)16-26(35)25(12-21-8-6-5-7-9-21)33-30(37)38-17-23-14-31-18-40-23/h5-11,13-14,18-20,25-26,35H,12,15-17H2,1-4H3,(H,33,37)/t25-,26+/m0/s1
InChIKeySCFKYKHATMFMTK-IZZNHLLZSA-N
MW564.71 g/mol
LogP5.40
Rot. Bonds12

About 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 59603321) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID59603321
Molecular FormulaC30H36N4O5S
Molecular Weight564.71 g/mol
Exact Mass564.24
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(C(C)C)oc2c1
InChIInChI=1S/C30H36N4O5S/c1-19(2)15-34(29(36)22-10-11-24-27(13-22)39-28(32-24)20(3)4)16-26(35)25(12-21-8-6-5-7-9-21)33-30(37)38-17-23-14-31-18-40-23/h5-11,13-14,18-20,25-26,35H,12,15-17H2,1-4H3,(H,33,37)/t25-,26+/m0/s1
InChIKeySCFKYKHATMFMTK-IZZNHLLZSA-N
XLogP5.40
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-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

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate (CID 59603321) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(C(C)C)oc2c1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is SCFKYKHATMFMTK-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-19(2)15-34(29(36)22-10-11-24-27(13-22)39-28(32-24)20(3)4)16-26(35)25(12-21-8-6-5-7-9-21)33-30(37)38-17-23-14-31-18-40-23/h5-11,13-14,18-20,25-26,35H,12,15-17H2,1-4H3,(H,33,37)/t25-,26+/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 564.71 g/mol, XLogP of 5.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-propan-2-yl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59603321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).