(2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide

C40H54ClN3O9 — CID 129241988

About (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide

(2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide (PubChem CID 129241988) has the molecular formula C40H54ClN3O9 and a molecular weight of 756.34 g/mol. Its IUPAC name is (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide
• PubChem CID: 129241988
• Molecular Formula: C40H54ClN3O9
• Molecular Weight: 756.34 g/mol
• Exact Mass: 755.35
• IUPAC Name: (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide
• SMILES: CC(CCCCN(CCOCCO)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• InChI: InChI=1S/C40H54ClN3O9/c1-26(6-4-5-17-44(18-20-52-21-19-45)39(51)38(50)37(49)36(48)34(47)25-46)27-9-12-33(41)28(22-27)23-43-40(14-15-40)32-24-42-16-13-30(32)31-7-2-3-8-35(31)53-29-10-11-29/h2-3,7-9,12-13,16,22,24,26,29,34,36-38,43,45-50H,4-6,10-11,14-15,17-21,23,25H2,1H3/t26?,34-,36+,37-,38-/m0/s1
• InChIKey: BBTDMNHBHZVIKM-NWDHEFKJSA-N
• XLogP: 3.27
• TPSA: 185.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.34
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	7
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-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide?

The IUPAC name of (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide (CID 129241988) is (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide.

What is the SMILES notation for (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide?

The canonical SMILES for (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide is CC(CCCCN(CCOCCO)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.

What is the InChIKey of (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide?

The InChIKey is BBTDMNHBHZVIKM-NWDHEFKJSA-N. The full InChI is InChI=1S/C40H54ClN3O9/c1-26(6-4-5-17-44(18-20-52-21-19-45)39(51)38(50)37(49)36(48)34(47)25-46)27-9-12-33(41)28(22-27)23-43-40(14-15-40)32-24-42-16-13-30(32)31-7-2-3-8-35(31)53-29-10-11-29/h2-3,7-9,12-13,16,22,24,26,29,34,36-38,43,45-50H,4-6,10-11,14-15,17-21,23,25H2,1H3/t26?,34-,36+,37-,38-/m0/s1.

What are the key properties of (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide?

(2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide has a molecular weight of 756.34 g/mol, XLogP of 3.27, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S)-N-[5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-[2-(2-hydroxyethoxy)ethyl]hexanamide is sourced from PubChem (CID 129241988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).