1,3-thiazol-5-ylmethyl N-[2-hydroxy-3-[2-methylpropyl-[[2-(pyridine-3-carbonylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate

C62H71N11O13S4 — CID 87923466

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

1,3-thiazol-5-ylmethyl N-[2-hydroxy-3-[2-methylpropyl-[[2-(pyridine-3-carbonylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 87923466) has the molecular formula C62H71N11O13S4 and a molecular weight of 1306.58 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[2-hydroxy-3-[2-methylpropyl-[[2-(pyridine-3-carbonylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[2-hydroxy-3-[2-methylpropyl-[[2-(pyridine-3-carbonylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 87923466
• Molecular Formula: C62H71N11O13S4
• Molecular Weight: 1306.58 g/mol
• Exact Mass: 1305.41
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[2-hydroxy-3-[2-methylpropyl-[[2-(pyridine-3-carbonylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C(Cc1ccccc1)C(O)CNC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(NC(=O)c3cccnc3)oc2c1.CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(N3CCCC3)oc2c1
• InChI: InChI=1S/C32H34N6O7S2.C30H37N5O6S2/c1-21(2)18-38(27(13-22-7-4-3-5-8-22)28(39)17-35-32(41)44-19-24-16-34-20-46-24)47(42,43)25-10-11-26-29(14-25)45-31(36-26)37-30(40)23-9-6-12-33-15-23;1-21(2)17-35(43(38,39)24-10-11-25-28(15-24)41-29(32-25)34-12-6-7-13-34)18-27(36)26(14-22-8-4-3-5-9-22)33-30(37)40-19-23-16-31-20-42-23/h3-12,14-16,20-21,27-28,39H,13,17-19H2,1-2H3,(H,35,41)(H,36,37,40);3-5,8-11,15-16,20-21,26-27,36H,6-7,12-14,17-19H2,1-2H3,(H,33,37)
• InChIKey: JFVOAWXVXPNCCG-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 314.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.58
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[2-hydroxy-3-[2-methylpropyl-[[2-(pyridine-3-carbonylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate (CID 87923466) is 1,3-thiazol-5-ylmethyl N-[2-hydroxy-3-[2-methylpropyl-[[2-(pyridine-3-carbonylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[2-hydroxy-3-[2-methylpropyl-[[2-(pyridine-3-carbonylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C(Cc1ccccc1)C(O)CNC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(NC(=O)c3cccnc3)oc2c1.CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OCc1cncs1)S(=O)(=O)c1ccc2nc(N3CCCC3)oc2c1.

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

The InChIKey is JFVOAWXVXPNCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O7S2.C30H37N5O6S2/c1-21(2)18-38(27(13-22-7-4-3-5-8-22)28(39)17-35-32(41)44-19-24-16-34-20-46-24)47(42,43)25-10-11-26-29(14-25)45-31(36-26)37-30(40)23-9-6-12-33-15-23;1-21(2)17-35(43(38,39)24-10-11-25-28(15-24)41-29(32-25)34-12-6-7-13-34)18-27(36)26(14-22-8-4-3-5-9-22)33-30(37)40-19-23-16-31-20-42-23/h3-12,14-16,20-21,27-28,39H,13,17-19H2,1-2H3,(H,35,41)(H,36,37,40);3-5,8-11,15-16,20-21,26-27,36H,6-7,12-14,17-19H2,1-2H3,(H,33,37).

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

1,3-thiazol-5-ylmethyl N-[2-hydroxy-3-[2-methylpropyl-[[2-(pyridine-3-carbonylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 1306.58 g/mol, XLogP of 8.91, 27 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[2-hydroxy-3-[2-methylpropyl-[[2-(pyridine-3-carbonylamino)-1,3-benzoxazol-6-yl]sulfonyl]amino]-4-phenylbutyl]carbamate;1,3-thiazol-5-ylmethyl N-[3-hydroxy-4-[2-methylpropyl-[(2-pyrrolidin-1-yl-1,3-benzoxazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 87923466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).