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

C36H48N6O6S — CID 57414638

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(morpholine-4-carbonylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57414638) has the molecular formula C36H48N6O6S and a molecular weight of 692.88 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(morpholine-4-carbonylamino)-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-(morpholine-4-carbonylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• PubChem CID: 57414638
• Molecular Formula: C36H48N6O6S
• Molecular Weight: 692.88 g/mol
• Exact Mass: 692.34
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(morpholine-4-carbonylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• SMILES: O=C(N[C@H](CC[C@H](Cc1ccccc1)NC(=O)[C@H](CCN1CCOCC1)NC(=O)N1CCOCC1)Cc1ccccc1)OCc1cncs1
• InChI: InChI=1S/C36H48N6O6S/c43-34(33(13-14-41-15-19-46-20-16-41)40-35(44)42-17-21-47-22-18-42)38-30(23-28-7-3-1-4-8-28)11-12-31(24-29-9-5-2-6-10-29)39-36(45)48-26-32-25-37-27-49-32/h1-10,25,27,30-31,33H,11-24,26H2,(H,38,43)(H,39,45)(H,40,44)/t30-,31-,33+/m1/s1
• InChIKey: ADMZFBPQUAEIKJ-IZWPZILSSA-N
• XLogP: 3.62
• TPSA: 134.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.88
LogP ≤ 5	3.62
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)-2-(morpholine-4-carbonylamino)-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-(morpholine-4-carbonylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 57414638) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(morpholine-4-carbonylamino)-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-(morpholine-4-carbonylamino)-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-(morpholine-4-carbonylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is O=C(N[C@H](CC[C@H](Cc1ccccc1)NC(=O)[C@H](CCN1CCOCC1)NC(=O)N1CCOCC1)Cc1ccccc1)OCc1cncs1.

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

The InChIKey is ADMZFBPQUAEIKJ-IZWPZILSSA-N. The full InChI is InChI=1S/C36H48N6O6S/c43-34(33(13-14-41-15-19-46-20-16-41)40-35(44)42-17-21-47-22-18-42)38-30(23-28-7-3-1-4-8-28)11-12-31(24-29-9-5-2-6-10-29)39-36(45)48-26-32-25-37-27-49-32/h1-10,25,27,30-31,33H,11-24,26H2,(H,38,43)(H,39,45)(H,40,44)/t30-,31-,33+/m1/s1.

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-(morpholine-4-carbonylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 692.88 g/mol, XLogP of 3.62, 16 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)-2-(morpholine-4-carbonylamino)-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57414638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).