(2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide

C35H44ClN3O10S — CID 129242359

About (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide

(2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 129242359) has the molecular formula C35H44ClN3O10S and a molecular weight of 734.27 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide
• PubChem CID: 129242359
• Molecular Formula: C35H44ClN3O10S
• Molecular Weight: 734.27 g/mol
• Exact Mass: 733.24
• IUPAC Name: (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide
• SMILES: CN(CCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• InChI: InChI=1S/C35H44ClN3O10S/c1-39(17-5-4-15-38-34(45)33(44)32(43)31(42)29(41)20-40)50(46,47)24-10-11-28(36)22(18-24)21-48-35(13-14-35)27-19-37-16-12-25(27)26-6-2-3-7-30(26)49-23-8-9-23/h2-3,6-7,10-12,16,18-19,23,29,31-33,40-44H,4-5,8-9,13-15,17,20-21H2,1H3,(H,38,45)/t29-,31+,32-,33-/m0/s1
• InChIKey: SSSDASIGFNPESJ-YTQWTBANSA-N
• XLogP: 2.10
• TPSA: 198.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.27
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide?

The IUPAC name of (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 129242359) is (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide.

What is the SMILES notation for (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide?

The canonical SMILES for (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide is CN(CCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)S(=O)(=O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.

What is the InChIKey of (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide?

The InChIKey is SSSDASIGFNPESJ-YTQWTBANSA-N. The full InChI is InChI=1S/C35H44ClN3O10S/c1-39(17-5-4-15-38-34(45)33(44)32(43)31(42)29(41)20-40)50(46,47)24-10-11-28(36)22(18-24)21-48-35(13-14-35)27-19-37-16-12-25(27)26-6-2-3-7-30(26)49-23-8-9-23/h2-3,6-7,10-12,16,18-19,23,29,31-33,40-44H,4-5,8-9,13-15,17,20-21H2,1H3,(H,38,45)/t29-,31+,32-,33-/m0/s1.

What are the key properties of (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide?

(2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 734.27 g/mol, XLogP of 2.10, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S)-N-[4-[[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfonyl-methylamino]butyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 129242359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).