methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate

C31H41N7O9 — CID 157035464

IUPACmethyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)[C@@]1(OCCCc2cn(-c3ccccc3)nn2)CC(O)[C@@H]2C(O1)[C@H](O)[C@@](O)(CO)N2C(=O)Cn1cc(C2CCCCC2)nn1
InChIInChI=1S/C31H41N7O9/c1-45-29(43)31(46-14-8-11-21-16-37(35-32-21)22-12-6-3-7-13-22)15-24(40)26-27(47-31)28(42)30(44,19-39)38(26)25(41)18-36-17-23(33-34-36)20-9-4-2-5-10-20/h3,6-7,12-13,16-17,20,24,26-28,39-40,42,44H,2,4-5,8-11,14-15,18-19H2,1H3/t24?,26-,27?,28+,30+,31-/m1/s1
InChIKeyAWZLKMJOEVBBBV-WUPQLZCFSA-N
MW655.71 g/mol
LogP-0.17
Rot. Bonds11

About methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate

methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate (PubChem CID 157035464) has the molecular formula C31H41N7O9 and a molecular weight of 655.71 g/mol. Its IUPAC name is methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate
PubChem CID157035464
Molecular FormulaC31H41N7O9
Molecular Weight655.71 g/mol
Exact Mass655.30
IUPAC Namemethyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)[C@@]1(OCCCc2cn(-c3ccccc3)nn2)CC(O)[C@@H]2C(O1)[C@H](O)[C@@](O)(CO)N2C(=O)Cn1cc(C2CCCCC2)nn1
InChIInChI=1S/C31H41N7O9/c1-45-29(43)31(46-14-8-11-21-16-37(35-32-21)22-12-6-3-7-13-22)15-24(40)26-27(47-31)28(42)30(44,19-39)38(26)25(41)18-36-17-23(33-34-36)20-9-4-2-5-10-20/h3,6-7,12-13,16-17,20,24,26-28,39-40,42,44H,2,4-5,8-11,14-15,18-19H2,1H3/t24?,26-,27?,28+,30+,31-/m1/s1
InChIKeyAWZLKMJOEVBBBV-WUPQLZCFSA-N
XLogP-0.17
TPSA207.41 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.71
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (3R,5R)-3,7-diacetyloxy-3-[(1R)-1-acetyloxy-2-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]ethyl]-5-[3-(benzylamino)propoxy]-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-3a,6-dihydro-2H-pyrano[3,2-b]pyrrole-5-carboxylate
CID 157035502
1-(4-cyclohexyltriazol-1-yl)-3,3-dimethylbutan-2-one
CID 140927533
1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
CID 97055329
methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 176889591
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
2-(1-phenyltriazol-4-yl)ethanol
CID 62400146
3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
CID 126842899
4-butyl-1-phenyltriazole
CID 25191665
3-hydroxy-1-[3-(1-phenyltriazol-4-yl)propyl]pyridin-2-one
CID 71139737
5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538527
5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538615
ethyl 4-[4-(cyclohexylmethyl)triazol-1-yl]benzoate
CID 139205006

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate (CID 157035464) is methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate is COC(=O)[C@@]1(OCCCc2cn(-c3ccccc3)nn2)CC(O)[C@@H]2C(O1)[C@H](O)[C@@](O)(CO)N2C(=O)Cn1cc(C2CCCCC2)nn1.
What is the InChIKey of methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate?
The InChIKey is AWZLKMJOEVBBBV-WUPQLZCFSA-N. The full InChI is InChI=1S/C31H41N7O9/c1-45-29(43)31(46-14-8-11-21-16-37(35-32-21)22-12-6-3-7-13-22)15-24(40)26-27(47-31)28(42)30(44,19-39)38(26)25(41)18-36-17-23(33-34-36)20-9-4-2-5-10-20/h3,6-7,12-13,16-17,20,24,26-28,39-40,42,44H,2,4-5,8-11,14-15,18-19H2,1H3/t24?,26-,27?,28+,30+,31-/m1/s1.
What are the key properties of methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate?
methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate has a molecular weight of 655.71 g/mol, XLogP of -0.17, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5R,7aR)-1-[2-(4-cyclohexyltriazol-1-yl)acetyl]-2,3,7-trihydroxy-2-(hydroxymethyl)-5-[3-(1-phenyltriazol-4-yl)propoxy]-3a,6,7,7a-tetrahydro-3H-pyrano[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 157035464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).