N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide

C38H48ClN3O8S — CID 140793035

About N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide

N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide (PubChem CID 140793035) has the molecular formula C38H48ClN3O8S and a molecular weight of 742.33 g/mol. Its IUPAC name is N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide.

Molecular Properties

• Compound Name: N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide
• PubChem CID: 140793035
• Molecular Formula: C38H48ClN3O8S
• Molecular Weight: 742.33 g/mol
• Exact Mass: 741.29
• IUPAC Name: N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide
• SMILES: O=C(C(O)C(O)C(O)C(O)CO)N(CCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C1CCOCC1
• InChI: InChI=1S/C38H48ClN3O8S/c39-31-9-8-27(51-19-3-16-42(25-11-17-49-18-12-25)37(48)36(47)35(46)34(45)32(44)23-43)20-24(31)21-41-38(13-14-38)30-22-40-15-10-28(30)29-4-1-2-5-33(29)50-26-6-7-26/h1-2,4-5,8-10,15,20,22,25-26,32,34-36,41,43-47H,3,6-7,11-14,16-19,21,23H2
• InChIKey: QZBZZNLNTDDWFF-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 164.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.33
LogP ≤ 5	3.65
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 N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide?

The IUPAC name of N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide (CID 140793035) is N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide.

What is the SMILES notation for N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide?

The canonical SMILES for N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide is O=C(C(O)C(O)C(O)C(O)CO)N(CCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C1CCOCC1.

What is the InChIKey of N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide?

The InChIKey is QZBZZNLNTDDWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN3O8S/c39-31-9-8-27(51-19-3-16-42(25-11-17-49-18-12-25)37(48)36(47)35(46)34(45)32(44)23-43)20-24(31)21-41-38(13-14-38)30-22-40-15-10-28(30)29-4-1-2-5-33(29)50-26-6-7-26/h1-2,4-5,8-10,15,20,22,25-26,32,34-36,41,43-47H,3,6-7,11-14,16-19,21,23H2.

What are the key properties of N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide?

N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide has a molecular weight of 742.33 g/mol, XLogP of 3.65, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide is sourced from PubChem (CID 140793035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).