(4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide

C38H49ClN2O8 — CID 161459476

About (4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide

(4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide (PubChem CID 161459476) has the molecular formula C38H49ClN2O8 and a molecular weight of 697.27 g/mol. Its IUPAC name is (4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide.

Molecular Properties

• Compound Name: (4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide
• PubChem CID: 161459476
• Molecular Formula: C38H49ClN2O8
• Molecular Weight: 697.27 g/mol
• Exact Mass: 696.32
• IUPAC Name: (4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide
• SMILES: Cc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1CCCCN(C)C(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C38H49ClN2O8/c1-24-19-26(23-48-38(15-16-38)30-21-40-17-14-28(30)29-8-3-4-9-34(29)49-27-10-11-27)31(39)20-25(24)7-5-6-18-41(2)35(45)13-12-32(43)36(46)37(47)33(44)22-42/h3-4,8-9,14,17,19-21,27,32-33,36-37,42-44,46-47H,5-7,10-13,15-16,18,22-23H2,1-2H3/t32-,33+,36+,37+/m0/s1
• InChIKey: WBPJBLDLBIPXGW-HNPAOZEISA-N
• XLogP: 4.45
• TPSA: 152.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.27
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide?

The IUPAC name of (4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide (CID 161459476) is (4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide.

What is the SMILES notation for (4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide?

The canonical SMILES for (4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide is Cc1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1CCCCN(C)C(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide?

The InChIKey is WBPJBLDLBIPXGW-HNPAOZEISA-N. The full InChI is InChI=1S/C38H49ClN2O8/c1-24-19-26(23-48-38(15-16-38)30-21-40-17-14-28(30)29-8-3-4-9-34(29)49-27-10-11-27)31(39)20-25(24)7-5-6-18-41(2)35(45)13-12-32(43)36(46)37(47)33(44)22-42/h3-4,8-9,14,17,19-21,27,32-33,36-37,42-44,46-47H,5-7,10-13,15-16,18,22-23H2,1-2H3/t32-,33+,36+,37+/m0/s1.

What are the key properties of (4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide?

(4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide has a molecular weight of 697.27 g/mol, XLogP of 4.45, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6R,7R)-N-[4-[5-chloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-methylphenyl]butyl]-4,5,6,7,8-pentahydroxy-N-methyloctanamide is sourced from PubChem (CID 161459476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).