(2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide

(2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide (PubChem CID 165061525) has the molecular formula C60H84F3N7O19 and a molecular weight of 1264.36 g/mol. Its IUPAC name is (2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide.

Molecular Properties

Compound Name	(2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide
PubChem CID	165061525
Molecular Formula	C60H84F3N7O19
Molecular Weight	1264.36 g/mol
Exact Mass	1263.58
IUPAC Name	(2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide
SMILES	CC[C@@H]1CC(C(=O)CCCNC(=O)[C@@H](OCc2ccccn2)[C@@H]2OC(CO)[C@H](O)[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N3CCC3)C2NC(C)=O)C1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O
InChI	InChI=1S/C60H84F3N7O19/c1-4-32-21-34(39(74)15-10-17-65-57(81)56(83-28-35-14-8-9-16-64-35)55-50(78)46(48(76)42(26-71)86-55)70-25-38(67-68-70)33-22-36(61)44(63)37(62)23-33)24-40(53(32)89-60-52(80)51(79)47(75)29(2)84-60)87-59-45(66-30(3)73)54(49(77)43(27-72)88-59)85-41(58(82)69-18-11-19-69)20-31-12-6-5-7-13-31/h8-9,14,16,22-23,25,29,31-32,34,40-43,45-56,59-60,71-72,75-80H,4-7,10-13,15,17-21,24,26-28H2,1-3H3,(H,65,81)(H,66,73)/t29-,32+,34?,40+,41-,42?,43-,45?,46+,47-,48-,49-,50?,51?,52-,53?,54?,55+,56-,59+,60?/m0/s1
InChIKey	RHCPUGSDFGUZEB-BZOIDXOQSA-N
XLogP	0.40
TPSA	365.63 Å²
H-Bond Donors	10
H-Bond Acceptors	23
Rotatable Bonds	25
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.36
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide?

The IUPAC name of (2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide (CID 165061525) is (2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide.

What is the SMILES notation for (2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide?

The canonical SMILES for (2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide is CC[C@@H]1CC(C(=O)CCCNC(=O)[C@@H](OCc2ccccn2)[C@@H]2OC(CO)[C@H](O)[C@@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N3CCC3)C2NC(C)=O)C1OC1O[C@@H](C)[C@H](O)C(O)[C@@H]1O.

What is the InChIKey of (2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide?

The InChIKey is RHCPUGSDFGUZEB-BZOIDXOQSA-N. The full InChI is InChI=1S/C60H84F3N7O19/c1-4-32-21-34(39(74)15-10-17-65-57(81)56(83-28-35-14-8-9-16-64-35)55-50(78)46(48(76)42(26-71)86-55)70-25-38(67-68-70)33-22-36(61)44(63)37(62)23-33)24-40(53(32)89-60-52(80)51(79)47(75)29(2)84-60)87-59-45(66-30(3)73)54(49(77)43(27-72)88-59)85-41(58(82)69-18-11-19-69)20-31-12-6-5-7-13-31/h8-9,14,16,22-23,25,29,31-32,34,40-43,45-56,59-60,71-72,75-80H,4-7,10-13,15,17-21,24,26-28H2,1-3H3,(H,65,81)(H,66,73)/t29-,32+,34?,40+,41-,42?,43-,45?,46+,47-,48-,49-,50?,51?,52-,53?,54?,55+,56-,59+,60?/m0/s1.

What are the key properties of (2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide?

Where does this data come from?

All data for (2S)-N-[4-[(3R,5R)-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-5-ethyl-4-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-2-[(2R,4R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-2-ylmethoxy)acetamide is sourced from PubChem (CID 165061525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).