1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate

C33H42N6O6S3 — CID 22868005

About 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate (PubChem CID 22868005) has the molecular formula C33H42N6O6S3 and a molecular weight of 714.94 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
• PubChem CID: 22868005
• Molecular Formula: C33H42N6O6S3
• Molecular Weight: 714.94 g/mol
• Exact Mass: 714.23
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
• SMILES: CC(C)c1nc(COC(=O)N[C@H](C(=O)NC(Cc2cncs2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
• InChI: InChI=1S/C33H42N6O6S3/c1-20(2)29(39-33(43)44-15-24-17-46-31(37-24)21(3)4)30(41)36-23(11-25-13-34-18-47-25)12-28(40)27(10-22-8-6-5-7-9-22)38-32(42)45-16-26-14-35-19-48-26/h5-9,13-14,17-21,23,27-29,40H,10-12,15-16H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/t23?,27?,28?,29-/m0/s1
• InChIKey: ILSBRXLQEGYAHW-HYDSKGGASA-N
• XLogP: 5.45
• TPSA: 164.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.94
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate (CID 22868005) is 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate is CC(C)c1nc(COC(=O)N[C@H](C(=O)NC(Cc2cncs2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate?

The InChIKey is ILSBRXLQEGYAHW-HYDSKGGASA-N. The full InChI is InChI=1S/C33H42N6O6S3/c1-20(2)29(39-33(43)44-15-24-17-46-31(37-24)21(3)4)30(41)36-23(11-25-13-34-18-47-25)12-28(40)27(10-22-8-6-5-7-9-22)38-32(42)45-16-26-14-35-19-48-26/h5-9,13-14,17-21,23,27-29,40H,10-12,15-16H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/t23?,27?,28?,29-/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate has a molecular weight of 714.94 g/mol, XLogP of 5.45, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-[[(2S)-3-methyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1-phenyl-6-(1,3-thiazol-5-yl)hexan-2-yl]carbamate is sourced from PubChem (CID 22868005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).