propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride

C31H49ClN4O6S — CID 5492424

IUPACpropan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride
SMILESCSC[C@H](N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1.Cl
InChIInChI=1S/C31H48N4O6S.ClH/c1-20(2)41-31(40)27(36)24(17-21-11-6-4-7-12-21)33-26(19-42-3)30(39)35-29(38)25(18-22-13-8-5-9-14-22)34-28(37)23-15-10-16-32-23;/h5,8-9,13-14,20-21,23-27,32-33,36H,4,6-7,10-12,15-19H2,1-3H3,(H,34,37)(H,35,38,39);1H/t23-,24-,25-,26-,27+;/m0./s1
InChIKeyCPEDLFSOFJMWGO-AUFFENBXSA-N
MW641.28 g/mol
LogP2.50
Rot. Bonds15

About propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride

propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride (PubChem CID 5492424) has the molecular formula C31H49ClN4O6S and a molecular weight of 641.28 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride
PubChem CID5492424
Molecular FormulaC31H49ClN4O6S
Molecular Weight641.28 g/mol
Exact Mass640.31
IUPAC Namepropan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride
SMILESCSC[C@H](N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1.Cl
InChIInChI=1S/C31H48N4O6S.ClH/c1-20(2)41-31(40)27(36)24(17-21-11-6-4-7-12-21)33-26(19-42-3)30(39)35-29(38)25(18-22-13-8-5-9-14-22)34-28(37)23-15-10-16-32-23;/h5,8-9,13-14,20-21,23-27,32-33,36H,4,6-7,10-12,15-19H2,1-3H3,(H,34,37)(H,35,38,39);1H/t23-,24-,25-,26-,27+;/m0./s1
InChIKeyCPEDLFSOFJMWGO-AUFFENBXSA-N
XLogP2.50
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.28
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride?
The IUPAC name of propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride (CID 5492424) is propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride.
What is the SMILES notation for propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride?
The canonical SMILES for propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride is CSC[C@H](N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1.Cl.
What is the InChIKey of propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride?
The InChIKey is CPEDLFSOFJMWGO-AUFFENBXSA-N. The full InChI is InChI=1S/C31H48N4O6S.ClH/c1-20(2)41-31(40)27(36)24(17-21-11-6-4-7-12-21)33-26(19-42-3)30(39)35-29(38)25(18-22-13-8-5-9-14-22)34-28(37)23-15-10-16-32-23;/h5,8-9,13-14,20-21,23-27,32-33,36H,4,6-7,10-12,15-19H2,1-3H3,(H,34,37)(H,35,38,39);1H/t23-,24-,25-,26-,27+;/m0./s1.
What are the key properties of propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride?
propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride has a molecular weight of 641.28 g/mol, XLogP of 2.50, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-1-oxo-1-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propan-2-yl]amino]butanoate;hydrochloride is sourced from PubChem (CID 5492424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).