5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide

C35H42N4O6S — CID 66663894

IUPAC5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NS(=O)(=O)CCCC[C@@H](C)C(=O)N[C@@H](CO)Cc3ccccc3)c(C3CC3)cc12
InChIInChI=1S/C35H42N4O6S/c1-22-12-14-26(15-13-22)31-30(34(42)36-3)29-20-28(25-16-17-25)32(38-35(29)45-31)39-46(43,44)18-8-7-9-23(2)33(41)37-27(21-40)19-24-10-5-4-6-11-24/h4-6,10-15,20,23,25,27,40H,7-9,16-19,21H2,1-3H3,(H,36,42)(H,37,41)(H,38,39)/t23-,27-/m1/s1
InChIKeyUZAOTJFWSCEEID-YIXXDRMTSA-N
MW646.81 g/mol
LogP5.31
Rot. Bonds15

About 5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide

5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 66663894) has the molecular formula C35H42N4O6S and a molecular weight of 646.81 g/mol. Its IUPAC name is 5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
PubChem CID66663894
Molecular FormulaC35H42N4O6S
Molecular Weight646.81 g/mol
Exact Mass646.28
IUPAC Name5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NS(=O)(=O)CCCC[C@@H](C)C(=O)N[C@@H](CO)Cc3ccccc3)c(C3CC3)cc12
InChIInChI=1S/C35H42N4O6S/c1-22-12-14-26(15-13-22)31-30(34(42)36-3)29-20-28(25-16-17-25)32(38-35(29)45-31)39-46(43,44)18-8-7-9-23(2)33(41)37-27(21-40)19-24-10-5-4-6-11-24/h4-6,10-15,20,23,25,27,40H,7-9,16-19,21H2,1-3H3,(H,36,42)(H,37,41)(H,38,39)/t23-,27-/m1/s1
InChIKeyUZAOTJFWSCEEID-YIXXDRMTSA-N
XLogP5.31
TPSA150.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide (CID 66663894) is 5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NS(=O)(=O)CCCC[C@@H](C)C(=O)N[C@@H](CO)Cc3ccccc3)c(C3CC3)cc12.
What is the InChIKey of 5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is UZAOTJFWSCEEID-YIXXDRMTSA-N. The full InChI is InChI=1S/C35H42N4O6S/c1-22-12-14-26(15-13-22)31-30(34(42)36-3)29-20-28(25-16-17-25)32(38-35(29)45-31)39-46(43,44)18-8-7-9-23(2)33(41)37-27(21-40)19-24-10-5-4-6-11-24/h4-6,10-15,20,23,25,27,40H,7-9,16-19,21H2,1-3H3,(H,36,42)(H,37,41)(H,38,39)/t23-,27-/m1/s1.
What are the key properties of 5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide?
5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 646.81 g/mol, XLogP of 5.31, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 66663894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).