3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

C35H47N3O6 — CID 87182482

IUPAC3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCOc1cc(CNC[C@@H](O)[C@H](CC2CCCCC2)Nc2c(N3CCCC(C(O)c4ccccc4)C3)c(=O)c2=O)cc(OC)c1
InChIInChI=1S/C35H47N3O6/c1-43-27-16-24(17-28(19-27)44-2)20-36-21-30(39)29(18-23-10-5-3-6-11-23)37-31-32(35(42)34(31)41)38-15-9-14-26(22-38)33(40)25-12-7-4-8-13-25/h4,7-8,12-13,16-17,19,23,26,29-30,33,36-37,39-40H,3,5-6,9-11,14-15,18,20-22H2,1-2H3/t26?,29-,30+,33?/m0/s1
InChIKeyFKVLXKLSTGBITA-FFFDFFOYSA-N
MW605.78 g/mol
LogP4.15
Rot. Bonds14

About 3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 87182482) has the molecular formula C35H47N3O6 and a molecular weight of 605.78 g/mol. Its IUPAC name is 3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID87182482
Molecular FormulaC35H47N3O6
Molecular Weight605.78 g/mol
Exact Mass605.35
IUPAC Name3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCOc1cc(CNC[C@@H](O)[C@H](CC2CCCCC2)Nc2c(N3CCCC(C(O)c4ccccc4)C3)c(=O)c2=O)cc(OC)c1
InChIInChI=1S/C35H47N3O6/c1-43-27-16-24(17-28(19-27)44-2)20-36-21-30(39)29(18-23-10-5-3-6-11-23)37-31-32(35(42)34(31)41)38-15-9-14-26(22-38)33(40)25-12-7-4-8-13-25/h4,7-8,12-13,16-17,19,23,26,29-30,33,36-37,39-40H,3,5-6,9-11,14-15,18,20-22H2,1-2H3/t26?,29-,30+,33?/m0/s1
InChIKeyFKVLXKLSTGBITA-FFFDFFOYSA-N
XLogP4.15
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 24968243
4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile
CID 87182720
[(2R)-3-cyclohexyl-2-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid
CID 87544837
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 87303382
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 11720233
3-[[1-cyclohexyl-3-(3-methylbutylamino)propan-2-yl]amino]-4-[3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 87303012
[(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid
CID 87544518
[3-cyclohexyl-2-[[2-[3-[(S)-3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]-(2-trimethylsilylethyl)carbamic acid
CID 87303961
3-[(1-amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[[3-(1-methoxypropoxy)phenyl]methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 90758373
3-cyclopentyl-5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-N-[(2S,3S)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 69360415
3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]-methylamino]-4-[(3R)-3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 87304087
[(3S)-4-(1-tert-butylcyclohexyl)-3-[[2-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]-hydroxycarbamic acid
CID 87182500

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 87182482) is 3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is COc1cc(CNC[C@@H](O)[C@H](CC2CCCCC2)Nc2c(N3CCCC(C(O)c4ccccc4)C3)c(=O)c2=O)cc(OC)c1.
What is the InChIKey of 3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is FKVLXKLSTGBITA-FFFDFFOYSA-N. The full InChI is InChI=1S/C35H47N3O6/c1-43-27-16-24(17-28(19-27)44-2)20-36-21-30(39)29(18-23-10-5-3-6-11-23)37-31-32(35(42)34(31)41)38-15-9-14-26(22-38)33(40)25-12-7-4-8-13-25/h4,7-8,12-13,16-17,19,23,26,29-30,33,36-37,39-40H,3,5-6,9-11,14-15,18,20-22H2,1-2H3/t26?,29-,30+,33?/m0/s1.
What are the key properties of 3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?
3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 605.78 g/mol, XLogP of 4.15, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87182482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).