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

C40H61N5O6S — CID 15045740

IUPAC(2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCCCC1)Cc1ccc(OC)cc1
InChIInChI=1S/C40H61N5O6S/c1-4-5-18-41-38(48)28(2)21-36(46)34(23-29-12-8-6-9-13-29)43-40(50)35(25-32-26-52-27-42-32)44-39(49)31(22-30-14-16-33(51-3)17-15-30)24-37(47)45-19-10-7-11-20-45/h14-17,26-29,31,34-36,46H,4-13,18-25H2,1-3H3,(H,41,48)(H,43,50)(H,44,49)/t28-,31-,34+,35+,36+/m1/s1
InChIKeyCSKIXEXBQWSBRM-YNJWEERUSA-N
MW740.02 g/mol
LogP5.20
Rot. Bonds20

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

(2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide (PubChem CID 15045740) has the molecular formula C40H61N5O6S and a molecular weight of 740.02 g/mol. Its IUPAC name is (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]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-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide
PubChem CID15045740
Molecular FormulaC40H61N5O6S
Molecular Weight740.02 g/mol
Exact Mass739.43
IUPAC Name(2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCCCC1)Cc1ccc(OC)cc1
InChIInChI=1S/C40H61N5O6S/c1-4-5-18-41-38(48)28(2)21-36(46)34(23-29-12-8-6-9-13-29)43-40(50)35(25-32-26-52-27-42-32)44-39(49)31(22-30-14-16-33(51-3)17-15-30)24-37(47)45-19-10-7-11-20-45/h14-17,26-29,31,34-36,46H,4-13,18-25H2,1-3H3,(H,41,48)(H,43,50)(H,44,49)/t28-,31-,34+,35+,36+/m1/s1
InChIKeyCSKIXEXBQWSBRM-YNJWEERUSA-N
XLogP5.20
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.02
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]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-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide (CID 15045740) is (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]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-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]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-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]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@@H](CC(=O)N1CCCCC1)Cc1ccc(OC)cc1.
What is the InChIKey of (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide?
The InChIKey is CSKIXEXBQWSBRM-YNJWEERUSA-N. The full InChI is InChI=1S/C40H61N5O6S/c1-4-5-18-41-38(48)28(2)21-36(46)34(23-29-12-8-6-9-13-29)43-40(50)35(25-32-26-52-27-42-32)44-39(49)31(22-30-14-16-33(51-3)17-15-30)24-37(47)45-19-10-7-11-20-45/h14-17,26-29,31,34-36,46H,4-13,18-25H2,1-3H3,(H,41,48)(H,43,50)(H,44,49)/t28-,31-,34+,35+,36+/m1/s1.
What are the key properties of (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide?
(2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide has a molecular weight of 740.02 g/mol, XLogP of 5.20, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-N-butyl-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[[(2R)-2-[(4-methoxyphenyl)methyl]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-2-methylhexanamide is sourced from PubChem (CID 15045740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).