[(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate

C45H53ClFN3O14S — CID 129242423

IUPAC[(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate
SMILESCC(=O)OC1O[C@H](C(=O)NCCCCN(C(C)C)S(=O)(=O)c2cc(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c(Cl)cc2F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C45H53ClFN3O14S/c1-25(2)50(20-10-9-18-49-43(55)41-39(59-26(3)51)40(60-27(4)52)42(61-28(5)53)44(64-41)62-29(6)54)65(56,57)38-21-30(35(46)22-36(38)47)24-58-45(16-17-45)34-23-48-19-15-32(34)33-11-7-8-12-37(33)63-31-13-14-31/h7-8,11-12,15,19,21-23,25,31,39-42,44H,9-10,13-14,16-18,20,24H2,1-6H3,(H,49,55)/t39-,40-,41-,42+,44?/m0/s1
InChIKeyXTHAHGUUALFBTR-RYOGBADVSA-N
MW946.44 g/mol
LogP5.67
Rot. Bonds20

About [(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate

[(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate (PubChem CID 129242423) has the molecular formula C45H53ClFN3O14S and a molecular weight of 946.44 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate
PubChem CID129242423
Molecular FormulaC45H53ClFN3O14S
Molecular Weight946.44 g/mol
Exact Mass945.29
IUPAC Name[(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate
SMILESCC(=O)OC1O[C@H](C(=O)NCCCCN(C(C)C)S(=O)(=O)c2cc(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c(Cl)cc2F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C45H53ClFN3O14S/c1-25(2)50(20-10-9-18-49-43(55)41-39(59-26(3)51)40(60-27(4)52)42(61-28(5)53)44(64-41)62-29(6)54)65(56,57)38-21-30(35(46)22-36(38)47)24-58-45(16-17-45)34-23-48-19-15-32(34)33-11-7-8-12-37(33)63-31-13-14-31/h7-8,11-12,15,19,21-23,25,31,39-42,44H,9-10,13-14,16-18,20,24H2,1-6H3,(H,49,55)/t39-,40-,41-,42+,44?/m0/s1
InChIKeyXTHAHGUUALFBTR-RYOGBADVSA-N
XLogP5.67
TPSA212.26 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.44
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate?
The IUPAC name of [(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate (CID 129242423) is [(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate is CC(=O)OC1O[C@H](C(=O)NCCCCN(C(C)C)S(=O)(=O)c2cc(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c(Cl)cc2F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate?
The InChIKey is XTHAHGUUALFBTR-RYOGBADVSA-N. The full InChI is InChI=1S/C45H53ClFN3O14S/c1-25(2)50(20-10-9-18-49-43(55)41-39(59-26(3)51)40(60-27(4)52)42(61-28(5)53)44(64-41)62-29(6)54)65(56,57)38-21-30(35(46)22-36(38)47)24-58-45(16-17-45)34-23-48-19-15-32(34)33-11-7-8-12-37(33)63-31-13-14-31/h7-8,11-12,15,19,21-23,25,31,39-42,44H,9-10,13-14,16-18,20,24H2,1-6H3,(H,49,55)/t39-,40-,41-,42+,44?/m0/s1.
What are the key properties of [(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate?
[(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate has a molecular weight of 946.44 g/mol, XLogP of 5.67, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6S)-2,3,5-triacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]oxan-4-yl] acetate is sourced from PubChem (CID 129242423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).