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

C31H42ClN5O4S — CID 165429138

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-amino-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydrochloride (PubChem CID 165429138) has the molecular formula C31H42ClN5O4S and a molecular weight of 616.23 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-amino-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-amino-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydrochloride
• PubChem CID: 165429138
• Molecular Formula: C31H42ClN5O4S
• Molecular Weight: 616.23 g/mol
• Exact Mass: 615.26
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-amino-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydrochloride
• SMILES: Cl.N[C@@H](CCN1CCOCC1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
• InChI: InChI=1S/C31H41N5O4S.ClH/c32-29(13-14-36-15-17-39-18-16-36)30(37)34-26(19-24-7-3-1-4-8-24)11-12-27(20-25-9-5-2-6-10-25)35-31(38)40-22-28-21-33-23-41-28;/h1-10,21,23,26-27,29H,11-20,22,32H2,(H,34,37)(H,35,38);1H/t26-,27-,29+;/m1./s1
• InChIKey: CVVMSRNXNBNSLM-RIZLBUNBSA-N
• XLogP: 3.96
• TPSA: 118.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.23
LogP ≤ 5	3.96
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-amino-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydrochloride?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-amino-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydrochloride (CID 165429138) is 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-amino-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydrochloride.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-amino-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydrochloride is Cl.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-amino-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydrochloride?

The InChIKey is CVVMSRNXNBNSLM-RIZLBUNBSA-N. The full InChI is InChI=1S/C31H41N5O4S.ClH/c32-29(13-14-36-15-17-39-18-16-36)30(37)34-26(19-24-7-3-1-4-8-24)11-12-27(20-25-9-5-2-6-10-25)35-31(38)40-22-28-21-33-23-41-28;/h1-10,21,23,26-27,29H,11-20,22,32H2,(H,34,37)(H,35,38);1H/t26-,27-,29+;/m1./s1.

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

1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-amino-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydrochloride has a molecular weight of 616.23 g/mol, XLogP of 3.96, 15 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-amino-4-morpholin-4-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 165429138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).