(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide

C37H46Cl2N2O9 — CID 129241558

About (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide

(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide (PubChem CID 129241558) has the molecular formula C37H46Cl2N2O9 and a molecular weight of 733.69 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide
• PubChem CID: 129241558
• Molecular Formula: C37H46Cl2N2O9
• Molecular Weight: 733.69 g/mol
• Exact Mass: 732.26
• IUPAC Name: (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide
• SMILES: COCCN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
• InChI: InChI=1S/C37H46Cl2N2O9/c1-48-17-16-41(36(47)35(46)34(45)33(44)31(43)21-42)15-5-4-6-23-18-30(39)24(19-29(23)38)22-49-37(12-13-37)28-20-40-14-11-26(28)27-7-2-3-8-32(27)50-25-9-10-25/h2-3,7-8,11,14,18-20,25,31,33-35,42-46H,4-6,9-10,12-13,15-17,21-22H2,1H3/t31-,33+,34-,35-/m0/s1
• InChIKey: FJZLTPKLJCMFQA-ZFOKTMFVSA-N
• XLogP: 4.04
• TPSA: 162.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.69
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide?

The IUPAC name of (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide (CID 129241558) is (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide.

What is the SMILES notation for (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide?

The canonical SMILES for (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide is COCCN(CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.

What is the InChIKey of (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide?

The InChIKey is FJZLTPKLJCMFQA-ZFOKTMFVSA-N. The full InChI is InChI=1S/C37H46Cl2N2O9/c1-48-17-16-41(36(47)35(46)34(45)33(44)31(43)21-42)15-5-4-6-23-18-30(39)24(19-29(23)38)22-49-37(12-13-37)28-20-40-14-11-26(28)27-7-2-3-8-32(27)50-25-9-10-25/h2-3,7-8,11,14,18-20,25,31,33-35,42-46H,4-6,9-10,12-13,15-17,21-22H2,1H3/t31-,33+,34-,35-/m0/s1.

What are the key properties of (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide?

(2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide has a molecular weight of 733.69 g/mol, XLogP of 4.04, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S)-N-[4-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]butyl]-2,3,4,5,6-pentahydroxy-N-(2-methoxyethyl)hexanamide is sourced from PubChem (CID 129241558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).