N-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide

C40H53ClN2O8S — CID 166863863

IUPACN-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide
SMILESO=C(CC(O)C(O)C(O)CO)N(CCCCCO)CCCCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C40H53ClN2O8S/c41-34-14-13-30(52-22-8-2-6-20-43(19-5-1-7-21-44)38(48)24-35(46)39(49)36(47)26-45)23-28(34)27-50-40(16-17-40)33-25-42-18-15-31(33)32-9-3-4-10-37(32)51-29-11-12-29/h3-4,9-10,13-15,18,23,25,29,35-36,39,44-47,49H,1-2,5-8,11-12,16-17,19-22,24,26-27H2
InChIKeyCQBMASPICAOOHH-UHFFFAOYSA-N
MW757.39 g/mol
LogP5.87
Rot. Bonds24

About N-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide

N-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide (PubChem CID 166863863) has the molecular formula C40H53ClN2O8S and a molecular weight of 757.39 g/mol. Its IUPAC name is N-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide.

Molecular Properties

Compound NameN-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide
PubChem CID166863863
Molecular FormulaC40H53ClN2O8S
Molecular Weight757.39 g/mol
Exact Mass756.32
IUPAC NameN-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide
SMILESO=C(CC(O)C(O)C(O)CO)N(CCCCCO)CCCCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C40H53ClN2O8S/c41-34-14-13-30(52-22-8-2-6-20-43(19-5-1-7-21-44)38(48)24-35(46)39(49)36(47)26-45)23-28(34)27-50-40(16-17-40)33-25-42-18-15-31(33)32-9-3-4-10-37(32)51-29-11-12-29/h3-4,9-10,13-15,18,23,25,29,35-36,39,44-47,49H,1-2,5-8,11-12,16-17,19-22,24,26-27H2
InChIKeyCQBMASPICAOOHH-UHFFFAOYSA-N
XLogP5.87
TPSA152.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.39
LogP ≤ 55.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide?
The IUPAC name of N-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide (CID 166863863) is N-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide.
What is the SMILES notation for N-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide?
The canonical SMILES for N-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide is O=C(CC(O)C(O)C(O)CO)N(CCCCCO)CCCCCSc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of N-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide?
The InChIKey is CQBMASPICAOOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53ClN2O8S/c41-34-14-13-30(52-22-8-2-6-20-43(19-5-1-7-21-44)38(48)24-35(46)39(49)36(47)26-45)23-28(34)27-50-40(16-17-40)33-25-42-18-15-31(33)32-9-3-4-10-37(32)51-29-11-12-29/h3-4,9-10,13-15,18,23,25,29,35-36,39,44-47,49H,1-2,5-8,11-12,16-17,19-22,24,26-27H2.
What are the key properties of N-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide?
N-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide has a molecular weight of 757.39 g/mol, XLogP of 5.87, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]sulfanylpentyl]-3,4,5,6-tetrahydroxy-N-(5-hydroxypentyl)hexanamide is sourced from PubChem (CID 166863863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).