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

C44H53ClFN3O12S — CID 129257810

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

[(3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]-5-methyloxan-4-yl] acetate (PubChem CID 129257810) has the molecular formula C44H53ClFN3O12S and a molecular weight of 902.43 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]-5-methyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]-5-methyloxan-4-yl] acetate
• PubChem CID: 129257810
• Molecular Formula: C44H53ClFN3O12S
• Molecular Weight: 902.43 g/mol
• Exact Mass: 901.30
• IUPAC Name: [(3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]-5-methyloxan-4-yl] acetate
• SMILES: CC(=O)OC1O[C@H](C(=O)NCCCCN(C(C)C)S(=O)(=O)c2cc(COC3(c4cnccc4-c4ccccc4OC4CC4)CC3)c(Cl)cc2F)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C44H53ClFN3O12S/c1-25(2)49(20-10-9-18-48-42(53)40-26(3)39(57-27(4)50)41(58-28(5)51)43(61-40)59-29(6)52)62(54,55)38-21-30(35(45)22-36(38)46)24-56-44(16-17-44)34-23-47-19-15-32(34)33-11-7-8-12-37(33)60-31-13-14-31/h7-8,11-12,15,19,21-23,25-26,31,39-41,43H,9-10,13-14,16-18,20,24H2,1-6H3,(H,48,53)/t26-,39-,40-,41+,43?/m0/s1
• InChIKey: ZUKGMENPTCBUSH-RXYRRDGLSA-N
• XLogP: 6.37
• TPSA: 185.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.43
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]-5-methyloxan-4-yl] acetate?

The IUPAC name of [(3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]-5-methyloxan-4-yl] acetate (CID 129257810) is [(3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]-5-methyloxan-4-yl] acetate.

What is the SMILES notation for [(3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]-5-methyloxan-4-yl] acetate?

The canonical SMILES for [(3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]-5-methyloxan-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](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]-5-methyloxan-4-yl] acetate?

The InChIKey is ZUKGMENPTCBUSH-RXYRRDGLSA-N. The full InChI is InChI=1S/C44H53ClFN3O12S/c1-25(2)49(20-10-9-18-48-42(53)40-26(3)39(57-27(4)50)41(58-28(5)51)43(61-40)59-29(6)52)62(54,55)38-21-30(35(45)22-36(38)46)24-56-44(16-17-44)34-23-47-19-15-32(34)33-11-7-8-12-37(33)60-31-13-14-31/h7-8,11-12,15,19,21-23,25-26,31,39-41,43H,9-10,13-14,16-18,20,24H2,1-6H3,(H,48,53)/t26-,39-,40-,41+,43?/m0/s1.

What are the key properties of [(3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]-5-methyloxan-4-yl] acetate?

[(3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]-5-methyloxan-4-yl] acetate has a molecular weight of 902.43 g/mol, XLogP of 6.37, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6S)-2,3-diacetyloxy-6-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butylcarbamoyl]-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 129257810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).