N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

C24H38N4O4S — CID 89041309

IUPACN-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESO=C(N[C@@H](CCS)CNc1ccc(O)cc1)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIInChI=1S/C24H38N4O4S/c29-21-8-6-19(7-9-21)25-17-20(10-15-33)26-23(30)22(16-18-4-2-1-3-5-18)27-24(31)28-11-13-32-14-12-28/h6-9,18,20,22,25,29,33H,1-5,10-17H2,(H,26,30)(H,27,31)/t20-,22-/m0/s1
InChIKeyPETNKQRQCUVSGM-UNMCSNQZSA-N
MW478.66 g/mol
LogP2.99
Rot. Bonds10

About N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 89041309) has the molecular formula C24H38N4O4S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID89041309
Molecular FormulaC24H38N4O4S
Molecular Weight478.66 g/mol
Exact Mass478.26
IUPAC NameN-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESO=C(N[C@@H](CCS)CNc1ccc(O)cc1)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIInChI=1S/C24H38N4O4S/c29-21-8-6-19(7-9-21)25-17-20(10-15-33)26-23(30)22(16-18-4-2-1-3-5-18)27-24(31)28-11-13-32-14-12-28/h6-9,18,20,22,25,29,33H,1-5,10-17H2,(H,26,30)(H,27,31)/t20-,22-/m0/s1
InChIKeyPETNKQRQCUVSGM-UNMCSNQZSA-N
XLogP2.99
TPSA102.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide with MolForge

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Related Compounds

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CID 11781067
N-[(2S)-3-cycloheptyl-1-(ethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 59414130
N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 53241801
N-[3-cyclohexyl-1-[[4-(4-fluoroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 75987405
N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 75987340
N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 67326160
N-[1-[(1-benzyl-3-cyanoazetidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 22260421
(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
CID 11433280
N-[3-cyclohexyl-1-[[3-hydroxy-4-oxo-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 77267393
(2S)-2-amino-3-cyclohexyl-N-[(2S)-1-(4-hydroxyanilino)propan-2-yl]propanamide
CID 69195150
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CID 22063230
N-[(2S)-1-[[(3S)-3-[(S)-amino(sulfanyl)methyl]-1-benzylpyrrolidin-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 23627196

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 89041309) is N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is O=C(N[C@@H](CCS)CNc1ccc(O)cc1)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is PETNKQRQCUVSGM-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H38N4O4S/c29-21-8-6-19(7-9-21)25-17-20(10-15-33)26-23(30)22(16-18-4-2-1-3-5-18)27-24(31)28-11-13-32-14-12-28/h6-9,18,20,22,25,29,33H,1-5,10-17H2,(H,26,30)(H,27,31)/t20-,22-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 478.66 g/mol, XLogP of 2.99, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-hydroxyanilino)-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 89041309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).