1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C37H47N7O4S2 — CID 57406030

About 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57406030) 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-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 57406030
• Molecular Formula: C37H47N7O4S2
• Molecular Weight: 717.96 g/mol
• Exact Mass: 717.31
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N2CCNC[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
• InChI: InChI=1S/C37H47N7O4S2/c1-26(2)35-41-31(24-49-35)22-43(3)37(47)44-17-16-38-21-33(44)34(45)40-29(18-27-10-6-4-7-11-27)14-15-30(19-28-12-8-5-9-13-28)42-36(46)48-23-32-20-39-25-50-32/h4-13,20,24-26,29-30,33,38H,14-19,21-23H2,1-3H3,(H,40,45)(H,42,46)/t29-,30-,33+/m1/s1
• InChIKey: MRCSKHRJISTYLE-QSCLJHCWSA-N
• XLogP: 5.59
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.96
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 57406030) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N2CCNC[C@H]2C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.

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

The InChIKey is MRCSKHRJISTYLE-QSCLJHCWSA-N. The full InChI is InChI=1S/C37H47N7O4S2/c1-26(2)35-41-31(24-49-35)22-43(3)37(47)44-17-16-38-21-33(44)34(45)40-29(18-27-10-6-4-7-11-27)14-15-30(19-28-12-8-5-9-13-28)42-36(46)48-23-32-20-39-25-50-32/h4-13,20,24-26,29-30,33,38H,14-19,21-23H2,1-3H3,(H,40,45)(H,42,46)/t29-,30-,33+/m1/s1.

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 717.96 g/mol, XLogP of 5.59, 15 rotatable bonds, 3 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-[[(2S)-1-[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]piperazine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57406030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).