trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide

trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide (PubChem CID 162136722) has the molecular formula C58H79F2N9O18 and a molecular weight of 1228.31 g/mol. Its IUPAC name is trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name	trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide
PubChem CID	162136722
Molecular Formula	C58H79F2N9O18
Molecular Weight	1228.31 g/mol
Exact Mass	1227.55
IUPAC Name	trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide
SMILES	CC(=O)NC1C(O[C@@H](CC2CCCCC2)C(=O)N2CCC2)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1CC(C(=O)NCCO[C@H]2OC(CO)[C@@H](O)C(n3cc(-c4cc(C)c(F)c(F)c4)nn3)C2O)CC(n2cc(-c3ccccc3)nn2)[C@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
InChI	InChI=1S/C58H79F2N9O18/c1-28-19-33(21-35(59)43(28)60)37-25-69(66-64-37)45-47(74)41(26-70)86-57(49(45)76)81-18-15-61-54(79)34-22-38(68-24-36(63-65-68)32-13-8-5-9-14-32)52(87-58-51(78)50(77)46(73)29(2)82-58)39(23-34)84-56-44(62-30(3)72)53(48(75)42(27-71)85-56)83-40(55(80)67-16-10-17-67)20-31-11-6-4-7-12-31/h5,8-9,13-14,19,21,24-25,29,31,34,38-42,44-53,56-58,70-71,73-78H,4,6-7,10-12,15-18,20,22-23,26-27H2,1-3H3,(H,61,79)(H,62,72)/t29?,34?,38?,39-,40+,41?,42+,44?,45?,46-,47-,48+,49?,50+,51?,52-,53?,56-,57+,58+/m1/s1
InChIKey	SOWOYCKKDCQSCP-DQUACPDUSA-N
XLogP	-0.31
TPSA	366.38 Å²
H-Bond Donors	10
H-Bond Acceptors	24
Rotatable Bonds	21
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.31
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide 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

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide?

The IUPAC name of trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide (CID 162136722) is trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide.

What is the SMILES notation for trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide?

The canonical SMILES for trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide is CC(=O)NC1C(O[C@@H](CC2CCCCC2)C(=O)N2CCC2)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1CC(C(=O)NCCO[C@H]2OC(CO)[C@@H](O)C(n3cc(-c4cc(C)c(F)c(F)c4)nn3)C2O)CC(n2cc(-c3ccccc3)nn2)[C@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide?

The InChIKey is SOWOYCKKDCQSCP-DQUACPDUSA-N. The full InChI is InChI=1S/C58H79F2N9O18/c1-28-19-33(21-35(59)43(28)60)37-25-69(66-64-37)45-47(74)41(26-70)86-57(49(45)76)81-18-15-61-54(79)34-22-38(68-24-36(63-65-68)32-13-8-5-9-14-32)52(87-58-51(78)50(77)46(73)29(2)82-58)39(23-34)84-56-44(62-30(3)72)53(48(75)42(27-71)85-56)83-40(55(80)67-16-10-17-67)20-31-11-6-4-7-12-31/h5,8-9,13-14,19,21,24-25,29,31,34,38-42,44-53,56-58,70-71,73-78H,4,6-7,10-12,15-18,20,22-23,26-27H2,1-3H3,(H,61,79)(H,62,72)/t29?,34?,38?,39-,40+,41?,42+,44?,45?,46-,47-,48+,49?,50+,51?,52-,53?,56-,57+,58+/m1/s1.

What are the key properties of trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide?

Where does this data come from?

All data for trans-(3R,4R)-3-[(2R,5R,6S)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[(2S,5S)-4-[4-(3,4-difluoro-5-methylphenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide is sourced from PubChem (CID 162136722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).