N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide

C35H44ClN3O7S — CID 140792903

About N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide

N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide (PubChem CID 140792903) has the molecular formula C35H44ClN3O7S and a molecular weight of 686.27 g/mol. Its IUPAC name is N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide.

Molecular Properties

• Compound Name: N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
• PubChem CID: 140792903
• Molecular Formula: C35H44ClN3O7S
• Molecular Weight: 686.27 g/mol
• Exact Mass: 685.26
• IUPAC Name: N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide
• SMILES: CN(CCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)C(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C35H44ClN3O7S/c1-39(34(45)33(44)32(43)31(42)29(41)21-40)16-4-5-17-47-24-10-11-28(36)22(18-24)19-38-35(13-14-35)27-20-37-15-12-25(27)26-6-2-3-7-30(26)46-23-8-9-23/h2-3,6-7,10-12,15,18,20,23,29,31-33,38,40-44H,4-5,8-9,13-14,16-17,19,21H2,1H3
• InChIKey: LFTSPQPCOYZHLZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 155.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.27
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	6
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 N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide?

The IUPAC name of N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide (CID 140792903) is N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide.

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

The canonical SMILES for N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide is CN(CCCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(=O)C(O)C(O)C(O)C(O)CO.

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

The InChIKey is LFTSPQPCOYZHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN3O7S/c1-39(34(45)33(44)32(43)31(42)29(41)21-40)16-4-5-17-47-24-10-11-28(36)22(18-24)19-38-35(13-14-35)27-20-37-15-12-25(27)26-6-2-3-7-30(26)46-23-8-9-23/h2-3,6-7,10-12,15,18,20,23,29,31-33,38,40-44H,4-5,8-9,13-14,16-17,19,21H2,1H3.

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

N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide has a molecular weight of 686.27 g/mol, XLogP of 3.49, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylbutyl]-2,3,4,5,6-pentahydroxy-N-methylhexanamide is sourced from PubChem (CID 140792903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).