1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate

C30H39N5O5S — CID 77399509

About 1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate

1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate (PubChem CID 77399509) has the molecular formula C30H39N5O5S and a molecular weight of 581.74 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate
• PubChem CID: 77399509
• Molecular Formula: C30H39N5O5S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.27
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate
• SMILES: CC(C)N(C)C(=O)NC(CO)C(=O)NC(CCC(NC(=O)OCc1cncs1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C30H39N5O5S/c1-21(2)35(3)29(38)33-27(18-36)28(37)32-24(16-22-10-6-4-7-11-22)14-15-26(23-12-8-5-9-13-23)34-30(39)40-19-25-17-31-20-41-25/h4-13,17,20-21,24,26-27,36H,14-16,18-19H2,1-3H3,(H,32,37)(H,33,38)(H,34,39)
• InChIKey: VWFMPXFEUQXCLL-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate (CID 77399509) is 1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate is CC(C)N(C)C(=O)NC(CO)C(=O)NC(CCC(NC(=O)OCc1cncs1)c1ccccc1)Cc1ccccc1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate?

The InChIKey is VWFMPXFEUQXCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O5S/c1-21(2)35(3)29(38)33-27(18-36)28(37)32-24(16-22-10-6-4-7-11-22)14-15-26(23-12-8-5-9-13-23)34-30(39)40-19-25-17-31-20-41-25/h4-13,17,20-21,24,26-27,36H,14-16,18-19H2,1-3H3,(H,32,37)(H,33,38)(H,34,39).

What are the key properties of 1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate?

1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate has a molecular weight of 581.74 g/mol, XLogP of 4.03, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[4-[[3-hydroxy-2-[[methyl(propan-2-yl)carbamoyl]amino]propanoyl]amino]-1,5-diphenylpentyl]carbamate is sourced from PubChem (CID 77399509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).