1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhex-3-en-2-yl]carbamate

C37H46N6O4S2 — CID 59721363

About 1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhex-3-en-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhex-3-en-2-yl]carbamate (PubChem CID 59721363) has the molecular formula C37H46N6O4S2 and a molecular weight of 702.95 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhex-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhex-3-en-2-yl]carbamate
• PubChem CID: 59721363
• Molecular Formula: C37H46N6O4S2
• Molecular Weight: 702.95 g/mol
• Exact Mass: 702.30
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhex-3-en-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](/C=C/[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
• InChI: InChI=1S/C37H46N6O4S2/c1-25(2)33(42-36(45)43(5)21-31-23-48-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-49-32/h6-17,20,23-26,29-30,33H,18-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/b17-16+/t29-,30-,33+/m1/s1
• InChIKey: QUZLDZPTAVNVTK-RVXMEZTNSA-N
• XLogP: 6.71
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.95
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhex-3-en-2-yl]carbamate (CID 59721363) is 1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhex-3-en-2-yl]carbamate.

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

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

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

The InChIKey is QUZLDZPTAVNVTK-RVXMEZTNSA-N. The full InChI is InChI=1S/C37H46N6O4S2/c1-25(2)33(42-36(45)43(5)21-31-23-48-35(40-31)26(3)4)34(44)39-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)41-37(46)47-22-32-20-38-24-49-32/h6-17,20,23-26,29-30,33H,18-19,21-22H2,1-5H3,(H,39,44)(H,41,46)(H,42,45)/b17-16+/t29-,30-,33+/m1/s1.

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

1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhex-3-en-2-yl]carbamate has a molecular weight of 702.95 g/mol, XLogP of 6.71, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhex-3-en-2-yl]carbamate is sourced from PubChem (CID 59721363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).