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

C33H44N6O5S — CID 59414269

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(methylcarbamoylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 59414269) has the molecular formula C33H44N6O5S and a molecular weight of 636.82 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(methylcarbamoylamino)-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-(methylcarbamoylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 59414269
• Molecular Formula: C33H44N6O5S
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.31
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(methylcarbamoylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: CNC(=O)N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
• InChI: InChI=1S/C33H44N6O5S/c1-34-32(41)38-30(14-15-39-16-18-43-19-17-39)31(40)36-27(20-25-8-4-2-5-9-25)12-13-28(21-26-10-6-3-7-11-26)37-33(42)44-23-29-22-35-24-45-29/h2-11,22,24,27-28,30H,12-21,23H2,1H3,(H,36,40)(H,37,42)(H2,34,38,41)/t27-,28-,30+/m1/s1
• InChIKey: PIELYTOQFNJZHH-QVKOCQLISA-N
• XLogP: 3.51
• TPSA: 133.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
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-(methylcarbamoylamino)-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-(methylcarbamoylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 59414269) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(methylcarbamoylamino)-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-(methylcarbamoylamino)-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-(methylcarbamoylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CNC(=O)N[C@@H](CCN1CCOCC1)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-[[(2S)-2-(methylcarbamoylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?

The InChIKey is PIELYTOQFNJZHH-QVKOCQLISA-N. The full InChI is InChI=1S/C33H44N6O5S/c1-34-32(41)38-30(14-15-39-16-18-43-19-17-39)31(40)36-27(20-25-8-4-2-5-9-25)12-13-28(21-26-10-6-3-7-11-26)37-33(42)44-23-29-22-35-24-45-29/h2-11,22,24,27-28,30H,12-21,23H2,1H3,(H,36,40)(H,37,42)(H2,34,38,41)/t27-,28-,30+/m1/s1.

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(methylcarbamoylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 636.82 g/mol, XLogP of 3.51, 16 rotatable bonds, 4 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-(methylcarbamoylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 59414269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).