(2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide

C38H57N5O6S — CID 70041557

About (2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide

(2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide (PubChem CID 70041557) has the molecular formula C38H57N5O6S and a molecular weight of 711.97 g/mol. Its IUPAC name is (2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide.

Molecular Properties

• Compound Name: (2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide
• PubChem CID: 70041557
• Molecular Formula: C38H57N5O6S
• Molecular Weight: 711.97 g/mol
• Exact Mass: 711.40
• IUPAC Name: (2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide
• SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C38H57N5O6S/c1-3-4-15-39-36(46)27(2)20-34(44)32(22-29-13-9-6-10-14-29)41-38(48)33(24-31-25-50-26-40-31)42-37(47)30(21-28-11-7-5-8-12-28)23-35(45)43-16-18-49-19-17-43/h5,7-8,11-12,25-27,29-30,32-34,44H,3-4,6,9-10,13-24H2,1-2H3,(H,39,46)(H,41,48)(H,42,47)/t27-,30?,32+,33+,34+/m1/s1
• InChIKey: HJHJSJUDYQCTAF-QORNMWFOSA-N
• XLogP: 4.04
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.97
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide?

The IUPAC name of (2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide (CID 70041557) is (2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide.

What is the SMILES notation for (2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide?

The canonical SMILES for (2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)C(CC(=O)N1CCOCC1)Cc1ccccc1.

What is the InChIKey of (2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide?

The InChIKey is HJHJSJUDYQCTAF-QORNMWFOSA-N. The full InChI is InChI=1S/C38H57N5O6S/c1-3-4-15-39-36(46)27(2)20-34(44)32(22-29-13-9-6-10-14-29)41-38(48)33(24-31-25-50-26-40-31)42-37(47)30(21-28-11-7-5-8-12-28)23-35(45)43-16-18-49-19-17-43/h5,7-8,11-12,25-27,29-30,32-34,44H,3-4,6,9-10,13-24H2,1-2H3,(H,39,46)(H,41,48)(H,42,47)/t27-,30?,32+,33+,34+/m1/s1.

What are the key properties of (2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide?

(2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide has a molecular weight of 711.97 g/mol, XLogP of 4.04, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-5-[[(2S)-2-[(2-benzyl-4-morpholin-4-yl-4-oxobutanoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-methylhexanamide is sourced from PubChem (CID 70041557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).