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

C39H54N6O5S — CID 57414364

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57414364) has the molecular formula C39H54N6O5S and a molecular weight of 718.97 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 57414364
• Molecular Formula: C39H54N6O5S
• Molecular Weight: 718.97 g/mol
• Exact Mass: 718.39
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CN(C(=O)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C39H54N6O5S/c1-44(34-15-9-4-10-16-34)38(47)43-36(19-20-45-21-23-49-24-22-45)37(46)41-32(25-30-11-5-2-6-12-30)17-18-33(26-31-13-7-3-8-14-31)42-39(48)50-28-35-27-40-29-51-35/h2-3,5-8,11-14,27,29,32-34,36H,4,9-10,15-26,28H2,1H3,(H,41,46)(H,42,48)(H,43,47)/t32-,33-,36+/m1/s1
• InChIKey: KWDBVHVRSUGVSX-CQXVEOKZSA-N
• XLogP: 5.55
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.97
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 57414364) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CN(C(=O)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1)C1CCCCC1.

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

The InChIKey is KWDBVHVRSUGVSX-CQXVEOKZSA-N. The full InChI is InChI=1S/C39H54N6O5S/c1-44(34-15-9-4-10-16-34)38(47)43-36(19-20-45-21-23-49-24-22-45)37(46)41-32(25-30-11-5-2-6-12-30)17-18-33(26-31-13-7-3-8-14-31)42-39(48)50-28-35-27-40-29-51-35/h2-3,5-8,11-14,27,29,32-34,36H,4,9-10,15-26,28H2,1H3,(H,41,46)(H,42,48)(H,43,47)/t32-,33-,36+/m1/s1.

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 718.97 g/mol, XLogP of 5.55, 17 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-[(2R,5R)-5-[[(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57414364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).