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

C39H59N5O7S — CID 70041642

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

(2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide (PubChem CID 70041642) has the molecular formula C39H59N5O7S and a molecular weight of 742.00 g/mol. Its IUPAC name is (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide.

Molecular Properties

• Compound Name: (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide
• PubChem CID: 70041642
• Molecular Formula: C39H59N5O7S
• Molecular Weight: 742.00 g/mol
• Exact Mass: 741.41
• IUPAC Name: (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-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)Cc1ccc(OC)cc1
• InChI: InChI=1S/C39H59N5O7S/c1-4-5-15-40-37(47)27(2)20-35(45)33(22-28-9-7-6-8-10-28)42-39(49)34(24-31-25-52-26-41-31)43-38(48)30(21-29-11-13-32(50-3)14-12-29)23-36(46)44-16-18-51-19-17-44/h11-14,25-28,30,33-35,45H,4-10,15-24H2,1-3H3,(H,40,47)(H,42,49)(H,43,48)/t27-,30?,33+,34+,35+/m1/s1
• InChIKey: XEBZPLFIFUHPPZ-NQSAKBSASA-N
• XLogP: 4.05
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.00
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide (CID 70041642) is (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide.

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

The canonical SMILES for (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-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)Cc1ccc(OC)cc1.

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

The InChIKey is XEBZPLFIFUHPPZ-NQSAKBSASA-N. The full InChI is InChI=1S/C39H59N5O7S/c1-4-5-15-40-37(47)27(2)20-35(45)33(22-28-9-7-6-8-10-28)42-39(49)34(24-31-25-52-26-41-31)43-38(48)30(21-29-11-13-32(50-3)14-12-29)23-36(46)44-16-18-51-19-17-44/h11-14,25-28,30,33-35,45H,4-10,15-24H2,1-3H3,(H,40,47)(H,42,49)(H,43,48)/t27-,30?,33+,34+,35+/m1/s1.

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

(2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide has a molecular weight of 742.00 g/mol, XLogP of 4.05, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide is sourced from PubChem (CID 70041642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).