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

C37H50N6O5S — CID 57415127

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl(propan-2-yl)carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57415127) has the molecular formula C37H50N6O5S and a molecular weight of 690.91 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl(propan-2-yl)carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl(propan-2-yl)carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 57415127
• Molecular Formula: C37H50N6O5S
• Molecular Weight: 690.91 g/mol
• Exact Mass: 690.36
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl(propan-2-yl)carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CC(C)N(C)C(=O)N1C[C@@H](N2CCOCC2)C[C@H]1C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
• InChI: InChI=1S/C37H50N6O5S/c1-27(2)41(3)37(46)43-24-32(42-16-18-47-19-17-42)22-34(43)35(44)39-30(20-28-10-6-4-7-11-28)14-15-31(21-29-12-8-5-9-13-29)40-36(45)48-25-33-23-38-26-49-33/h4-13,23,26-27,30-32,34H,14-22,24-25H2,1-3H3,(H,39,44)(H,40,45)/t30-,31-,32+,34+/m1/s1
• InChIKey: KUIGGLOJSKOWDJ-OTBBYOMFSA-N
• XLogP: 4.72
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.91
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl(propan-2-yl)carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 57415127) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl(propan-2-yl)carbamoyl]-4-morpholin-4-ylpyrrolidine-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,4S)-1-[methyl(propan-2-yl)carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl(propan-2-yl)carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)N(C)C(=O)N1C[C@@H](N2CCOCC2)C[C@H]1C(=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-[[(2S,4S)-1-[methyl(propan-2-yl)carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is KUIGGLOJSKOWDJ-OTBBYOMFSA-N. The full InChI is InChI=1S/C37H50N6O5S/c1-27(2)41(3)37(46)43-24-32(42-16-18-47-19-17-42)22-34(43)35(44)39-30(20-28-10-6-4-7-11-28)14-15-31(21-29-12-8-5-9-13-29)40-36(45)48-25-33-23-38-26-49-33/h4-13,23,26-27,30-32,34H,14-22,24-25H2,1-3H3,(H,39,44)(H,40,45)/t30-,31-,32+,34+/m1/s1.

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S,4S)-1-[methyl(propan-2-yl)carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 690.91 g/mol, XLogP of 4.72, 14 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-[(2R,5R)-5-[[(2S,4S)-1-[methyl(propan-2-yl)carbamoyl]-4-morpholin-4-ylpyrrolidine-2-carbonyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57415127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).