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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide

C58H81N9O18 — CID 162136721

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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]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 162136721) has the molecular formula C58H81N9O18 and a molecular weight of 1192.33 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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]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: 162136721
• Molecular Formula: C58H81N9O18
• Molecular Weight: 1192.33 g/mol
• Exact Mass: 1191.57
• 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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]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(-c4cccc(C)c4)nn3)C2O)CC(n2cc(-c3ccccc3)nn2)[C@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C58H81N9O18/c1-30-12-10-17-35(22-30)38-27-67(64-62-38)45-47(72)42(28-68)84-57(49(45)74)79-21-18-59-54(77)36-24-39(66-26-37(61-63-66)34-15-8-5-9-16-34)52(85-58-51(76)50(75)46(71)31(2)80-58)40(25-36)82-56-44(60-32(3)70)53(48(73)43(29-69)83-56)81-41(55(78)65-19-11-20-65)23-33-13-6-4-7-14-33/h5,8-10,12,15-17,22,26-27,31,33,36,39-53,56-58,68-69,71-76H,4,6-7,11,13-14,18-21,23-25,28-29H2,1-3H3,(H,59,77)(H,60,70)/t31?,36?,39?,40-,41+,42?,43+,44?,45?,46-,47-,48+,49?,50+,51?,52-,53?,56-,57+,58+/m1/s1
• InChIKey: DREWHHFAQVXFJS-SGGCJNPISA-N
• XLogP: -0.59
• TPSA: 366.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.33
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]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 162136721) 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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]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(-c4cccc(C)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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]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 DREWHHFAQVXFJS-SGGCJNPISA-N. The full InChI is InChI=1S/C58H81N9O18/c1-30-12-10-17-35(22-30)38-27-67(64-62-38)45-47(72)42(28-68)84-57(49(45)74)79-21-18-59-54(77)36-24-39(66-26-37(61-63-66)34-15-8-5-9-16-34)52(85-58-51(76)50(75)46(71)31(2)80-58)40(25-36)82-56-44(60-32(3)70)53(48(73)43(29-69)83-56)81-41(55(78)65-19-11-20-65)23-33-13-6-4-7-14-33/h5,8-10,12,15-17,22,26-27,31,33,36,39-53,56-58,68-69,71-76H,4,6-7,11,13-14,18-21,23-25,28-29H2,1-3H3,(H,59,77)(H,60,70)/t31?,36?,39?,40-,41+,42?,43+,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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]oxan-2-yl]oxyethyl]-5-(4-phenyltriazol-1-yl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexane-1-carboxamide has a molecular weight of 1192.33 g/mol, XLogP of -0.59, 21 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

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)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-methylphenyl)triazol-1-yl]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 162136721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).