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

C30H37N5O5S — CID 42609861

About 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-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]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 42609861) has the molecular formula C30H37N5O5S and a molecular weight of 579.72 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-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,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 42609861
• Molecular Formula: C30H37N5O5S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.25
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCN(C)c1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
• InChI: InChI=1S/C30H37N5O5S/c1-5-34(4)29-32-24-12-11-22(14-27(24)40-29)28(37)35(16-20(2)3)17-26(36)25(13-21-9-7-6-8-10-21)33-30(38)39-18-23-15-31-19-41-23/h6-12,14-15,19-20,25-26,36H,5,13,16-18H2,1-4H3,(H,33,38)/t25-,26+/m0/s1
• InChIKey: RGTBBKSFLZZHLT-IZZNHLLZSA-N
• XLogP: 4.74
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	4.74
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]-(2-methylpropyl)amino]-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]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 42609861) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-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,3R)-4-[[2-[ethyl(methyl)amino]-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,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCN(C)c1nc2ccc(C(=O)N(CC(C)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]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is RGTBBKSFLZZHLT-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H37N5O5S/c1-5-34(4)29-32-24-12-11-22(14-27(24)40-29)28(37)35(16-20(2)3)17-26(36)25(13-21-9-7-6-8-10-21)33-30(38)39-18-23-15-31-19-41-23/h6-12,14-15,19-20,25-26,36H,5,13,16-18H2,1-4H3,(H,33,38)/t25-,26+/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]-(2-methylpropyl)amino]-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]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 579.72 g/mol, XLogP of 4.74, 13 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]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 42609861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).