1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C35H42N6O4S2 — CID 143613801

About 1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 143613801) has the molecular formula C35H42N6O4S2 and a molecular weight of 674.89 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 143613801
• Molecular Formula: C35H42N6O4S2
• Molecular Weight: 674.89 g/mol
• Exact Mass: 674.27
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)/N=C/CC(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
• InChI: InChI=1S/C35H42N6O4S2/c1-25(2)33-39-30(23-46-33)21-41(3)34(43)37-17-16-32(42)38-28(18-26-10-6-4-7-11-26)14-15-29(19-27-12-8-5-9-13-27)40-35(44)45-22-31-20-36-24-47-31/h4-13,17,20,23-25,28-29H,14-16,18-19,21-22H2,1-3H3,(H,38,42)(H,40,44)/b37-17+
• InChIKey: QDWKZAFFTHTUME-YSYOEVFLSA-N
• XLogP: 6.78
• TPSA: 125.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.89
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 143613801) is 1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)/N=C/CC(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is QDWKZAFFTHTUME-YSYOEVFLSA-N. The full InChI is InChI=1S/C35H42N6O4S2/c1-25(2)33-39-30(23-46-33)21-41(3)34(43)37-17-16-32(42)38-28(18-26-10-6-4-7-11-26)14-15-29(19-27-12-8-5-9-13-27)40-35(44)45-22-31-20-36-24-47-31/h4-13,17,20,23-25,28-29H,14-16,18-19,21-22H2,1-3H3,(H,38,42)(H,40,44)/b37-17+.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 674.89 g/mol, XLogP of 6.78, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[5-[[(3E)-3-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]iminopropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 143613801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).