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

C31H40N6O5S — CID 143813358

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

1,3-thiazol-5-ylmethyl N-[(2S)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 143813358) has the molecular formula C31H40N6O5S and a molecular weight of 608.77 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 143813358
• Molecular Formula: C31H40N6O5S
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.28
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(NCCN(C)C)oc2c1
• InChI: InChI=1S/C31H40N6O5S/c1-21(2)17-37(29(39)23-10-11-25-28(15-23)42-30(34-25)33-12-13-36(3)4)18-27(38)26(14-22-8-6-5-7-9-22)35-31(40)41-19-24-16-32-20-43-24/h5-11,15-16,20-21,26-27,38H,12-14,17-19H2,1-4H3,(H,33,34)(H,35,40)/t26-,27?/m0/s1
• InChIKey: GUUNMYDKORYEGX-QBHOUYDASA-N
• XLogP: 4.25
• TPSA: 133.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 143813358) is 1,3-thiazol-5-ylmethyl N-[(2S)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(NCCN(C)C)oc2c1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is GUUNMYDKORYEGX-QBHOUYDASA-N. The full InChI is InChI=1S/C31H40N6O5S/c1-21(2)17-37(29(39)23-10-11-25-28(15-23)42-30(34-25)33-12-13-36(3)4)18-27(38)26(14-22-8-6-5-7-9-22)35-31(40)41-19-24-16-32-20-43-24/h5-11,15-16,20-21,26-27,38H,12-14,17-19H2,1-4H3,(H,33,34)(H,35,40)/t26-,27?/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 608.77 g/mol, XLogP of 4.25, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S)-4-[[2-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 143813358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).