5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid

C29H35N3O3S — CID 143905678

IUPAC5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cccc(-c2cncc(C(=O)O)c2)c1
InChIInChI=1S/C29H35N3O3S/c1-29(2,15-20-11-21-7-4-5-8-22(21)12-20)31-18-26(33)19-32(3)36-27-10-6-9-23(14-27)24-13-25(28(34)35)17-30-16-24/h4-10,13-14,16-17,20,26,31,33H,11-12,15,18-19H2,1-3H3,(H,34,35)/t26-/m1/s1
InChIKeyXVEVWFNGHKYPIC-AREMUKBSSA-N
MW505.68 g/mol
LogP4.92
Rot. Bonds11

About 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid

5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid (PubChem CID 143905678) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid
PubChem CID143905678
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cccc(-c2cncc(C(=O)O)c2)c1
InChIInChI=1S/C29H35N3O3S/c1-29(2,15-20-11-21-7-4-5-8-22(21)12-20)31-18-26(33)19-32(3)36-27-10-6-9-23(14-27)24-13-25(28(34)35)17-30-16-24/h4-10,13-14,16-17,20,26,31,33H,11-12,15,18-19H2,1-3H3,(H,34,35)/t26-/m1/s1
InChIKeyXVEVWFNGHKYPIC-AREMUKBSSA-N
XLogP4.92
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid (CID 143905678) is 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cccc(-c2cncc(C(=O)O)c2)c1.
What is the InChIKey of 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid?
The InChIKey is XVEVWFNGHKYPIC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-29(2,15-20-11-21-7-4-5-8-22(21)12-20)31-18-26(33)19-32(3)36-27-10-6-9-23(14-27)24-13-25(28(34)35)17-30-16-24/h4-10,13-14,16-17,20,26,31,33H,11-12,15,18-19H2,1-3H3,(H,34,35)/t26-/m1/s1.
What are the key properties of 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid?
5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid has a molecular weight of 505.68 g/mol, XLogP of 4.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 143905678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).