1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(Z)-3-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]but-2-enoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C37H47N7O4S2 — CID 143744313

About 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(Z)-3-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]but-2-enoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(Z)-3-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]but-2-enoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 143744313) has the molecular formula C37H47N7O4S2 and a molecular weight of 717.96 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(Z)-3-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]but-2-enoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(Z)-3-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]but-2-enoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 143744313
• Molecular Formula: C37H47N7O4S2
• Molecular Weight: 717.96 g/mol
• Exact Mass: 717.31
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(Z)-3-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]but-2-enoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CN/C(C)=C(\NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
• InChI: InChI=1S/C37H47N7O4S2/c1-25(2)35-41-31(23-49-35)21-44(5)36(46)43-33(26(3)38-4)34(45)40-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)42-37(47)48-22-32-20-39-24-50-32/h6-15,20,23-25,29-30,38H,16-19,21-22H2,1-5H3,(H,40,45)(H,42,47)(H,43,46)/b33-26-/t29-,30-/m1/s1
• InChIKey: WPGKSZOATWIHLZ-LWGZYZOYSA-N
• XLogP: 6.36
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.96
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(Z)-3-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]but-2-enoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 143744313) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(Z)-3-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]but-2-enoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(Z)-3-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]but-2-enoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CN/C(C)=C(\NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.

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

The InChIKey is WPGKSZOATWIHLZ-LWGZYZOYSA-N. The full InChI is InChI=1S/C37H47N7O4S2/c1-25(2)35-41-31(23-49-35)21-44(5)36(46)43-33(26(3)38-4)34(45)40-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)42-37(47)48-22-32-20-39-24-50-32/h6-15,20,23-25,29-30,38H,16-19,21-22H2,1-5H3,(H,40,45)(H,42,47)(H,43,46)/b33-26-/t29-,30-/m1/s1.

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(Z)-3-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]but-2-enoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 717.96 g/mol, XLogP of 6.36, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(Z)-3-(methylamino)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]but-2-enoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 143744313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).