(2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide

C30H46N4O4S — CID 57104624

IUPAC(2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide
SMILESCN[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC1CCCCC1
InChIInChI=1S/C30H46N4O4S/c1-22-13-15-26(16-14-22)39(37,38)34-20-25(32-21-34)19-28(31-2)30(36)33-27(17-23-9-5-3-6-10-23)29(35)18-24-11-7-4-8-12-24/h13-16,20-21,23-24,27-29,31,35H,3-12,17-19H2,1-2H3,(H,33,36)/t27-,28-,29-/m0/s1
InChIKeyXQNDSTYWCXNREM-AWCRTANDSA-N
MW558.79 g/mol
LogP4.35
Rot. Bonds12

About (2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide

(2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide (PubChem CID 57104624) has the molecular formula C30H46N4O4S and a molecular weight of 558.79 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide
PubChem CID57104624
Molecular FormulaC30H46N4O4S
Molecular Weight558.79 g/mol
Exact Mass558.32
IUPAC Name(2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide
SMILESCN[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC1CCCCC1
InChIInChI=1S/C30H46N4O4S/c1-22-13-15-26(16-14-22)39(37,38)34-20-25(32-21-34)19-28(31-2)30(36)33-27(17-23-9-5-3-6-10-23)29(35)18-24-11-7-4-8-12-24/h13-16,20-21,23-24,27-29,31,35H,3-12,17-19H2,1-2H3,(H,33,36)/t27-,28-,29-/m0/s1
InChIKeyXQNDSTYWCXNREM-AWCRTANDSA-N
XLogP4.35
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.79
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 561723
[1-(but-3-enylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]carbamic acid
CID 121437071
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 70356372
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010
2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168971
2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile
CID 70038414
(2R)-N-cycloheptyl-3-cyclohexyl-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide
CID 137435019
1-(4-methylphenyl)sulfonylimidazole-4-carboxylic acid
CID 26967023
2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 67701146
4-[(E)-3-bromoprop-1-enyl]-1-(4-methylphenyl)sulfonylimidazole
CID 100948429
N-butyl-6-cyclohexyl-4-hydroxy-5-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-2-propan-2-ylhexanamide
CID 91300232
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide?
The IUPAC name of (2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide (CID 57104624) is (2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide is CN[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC1CCCCC1.
What is the InChIKey of (2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide?
The InChIKey is XQNDSTYWCXNREM-AWCRTANDSA-N. The full InChI is InChI=1S/C30H46N4O4S/c1-22-13-15-26(16-14-22)39(37,38)34-20-25(32-21-34)19-28(31-2)30(36)33-27(17-23-9-5-3-6-10-23)29(35)18-24-11-7-4-8-12-24/h13-16,20-21,23-24,27-29,31,35H,3-12,17-19H2,1-2H3,(H,33,36)/t27-,28-,29-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide?
(2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide has a molecular weight of 558.79 g/mol, XLogP of 4.35, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-1,4-dicyclohexyl-3-hydroxybutan-2-yl]-2-(methylamino)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanamide is sourced from PubChem (CID 57104624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).