1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C28H33N5O8S2 — CID 69454274

About 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 69454274) has the molecular formula C28H33N5O8S2 and a molecular weight of 631.73 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 69454274
• Molecular Formula: C28H33N5O8S2
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.18
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: COC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
• InChI: InChI=1S/C28H33N5O8S2/c1-18(2)14-33(43(37,38)21-9-10-22-25(12-21)41-26(30-22)32-27(35)39-3)15-24(34)23(11-19-7-5-4-6-8-19)31-28(36)40-16-20-13-29-17-42-20/h4-10,12-13,17-18,23-24,34H,11,14-16H2,1-3H3,(H,31,36)(H,30,32,35)
• InChIKey: QUKHZXHVVQOYTR-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 173.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 69454274) is 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is COC(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is QUKHZXHVVQOYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O8S2/c1-18(2)14-33(43(37,38)21-9-10-22-25(12-21)41-26(30-22)32-27(35)39-3)15-24(34)23(11-19-7-5-4-6-8-19)31-28(36)40-16-20-13-29-17-42-20/h4-10,12-13,17-18,23-24,34H,11,14-16H2,1-3H3,(H,31,36)(H,30,32,35).

What are the key properties of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 631.73 g/mol, XLogP of 4.01, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methoxycarbonylamino)-1,3-benzoxazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 69454274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).