N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide

C39H49ClN4O9S — CID 142748345

About N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide

N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide (PubChem CID 142748345) has the molecular formula C39H49ClN4O9S and a molecular weight of 785.36 g/mol. Its IUPAC name is N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide.

Molecular Properties

• Compound Name: N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide
• PubChem CID: 142748345
• Molecular Formula: C39H49ClN4O9S
• Molecular Weight: 785.36 g/mol
• Exact Mass: 784.29
• IUPAC Name: N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide
• SMILES: CCCCCC(=O)N(CCCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(O)(O)C(O)(O)N1CCN(O)C1=O
• InChI: InChI=1S/C39H49ClN4O9S/c1-2-3-4-11-35(45)42(38(47,48)39(49,50)43-21-22-44(51)36(43)46)20-7-8-23-54-29-14-15-33(40)27(24-29)26-52-37(17-18-37)32-25-41-19-16-30(32)31-9-5-6-10-34(31)53-28-12-13-28/h5-6,9-10,14-16,19,24-25,28,47-51H,2-4,7-8,11-13,17-18,20-23,26H2,1H3
• InChIKey: KXVRSYHPPHWFBS-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 176.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.36
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide?

The IUPAC name of N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide (CID 142748345) is N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide.

What is the SMILES notation for N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide?

The canonical SMILES for N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide is CCCCCC(=O)N(CCCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)C(O)(O)C(O)(O)N1CCN(O)C1=O.

What is the InChIKey of N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide?

The InChIKey is KXVRSYHPPHWFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClN4O9S/c1-2-3-4-11-35(45)42(38(47,48)39(49,50)43-21-22-44(51)36(43)46)20-7-8-23-54-29-14-15-33(40)27(24-29)26-52-37(17-18-37)32-25-41-19-16-30(32)31-9-5-6-10-34(31)53-28-12-13-28/h5-6,9-10,14-16,19,24-25,28,47-51H,2-4,7-8,11-13,17-18,20-23,26H2,1H3.

What are the key properties of N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide?

N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide has a molecular weight of 785.36 g/mol, XLogP of 5.83, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylbutyl]-N-[1,1,2,2-tetrahydroxy-2-(3-hydroxy-2-oxoimidazolidin-1-yl)ethyl]hexanamide is sourced from PubChem (CID 142748345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).