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

C27H31N5O5S — CID 59603307

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59603307) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59603307
• Molecular Formula: C27H31N5O5S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.20
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCN(C)c1nc2ccc(C(=O)N(C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
• InChI: InChI=1S/C27H31N5O5S/c1-4-31(2)26-29-21-11-10-19(13-24(21)37-26)25(34)32(3)15-23(33)22(12-18-8-6-5-7-9-18)30-27(35)36-16-20-14-28-17-38-20/h5-11,13-14,17,22-23,33H,4,12,15-16H2,1-3H3,(H,30,35)/t22-,23+/m0/s1
• InChIKey: PPKRNTJCUJJRGN-XZOQPEGZSA-N
• XLogP: 3.71
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59603307) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCN(C)c1nc2ccc(C(=O)N(C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1.

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

The InChIKey is PPKRNTJCUJJRGN-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-4-31(2)26-29-21-11-10-19(13-24(21)37-26)25(34)32(3)15-23(33)22(12-18-8-6-5-7-9-18)30-27(35)36-16-20-14-28-17-38-20/h5-11,13-14,17,22-23,33H,4,12,15-16H2,1-3H3,(H,30,35)/t22-,23+/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 537.64 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59603307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).