3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid

C32H38Cl2N2O3S — CID 163627702

IUPAC3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1c(Cl)cc(-c2ccc(CCC(=O)O)cc2)cc1Cl
InChIInChI=1S/C32H38Cl2N2O3S/c1-32(2,18-22-14-24-6-4-5-7-25(24)15-22)35-19-27(37)20-36(3)40-31-28(33)16-26(17-29(31)34)23-11-8-21(9-12-23)10-13-30(38)39/h4-9,11-12,16-17,22,27,35,37H,10,13-15,18-20H2,1-3H3,(H,38,39)/t27-/m1/s1
InChIKeyHTKSSTWNDPKIFG-HHHXNRCGSA-N
MW601.64 g/mol
LogP7.15
Rot. Bonds13

About 3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid

3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid (PubChem CID 163627702) has the molecular formula C32H38Cl2N2O3S and a molecular weight of 601.64 g/mol. Its IUPAC name is 3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid
PubChem CID163627702
Molecular FormulaC32H38Cl2N2O3S
Molecular Weight601.64 g/mol
Exact Mass600.20
IUPAC Name3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1c(Cl)cc(-c2ccc(CCC(=O)O)cc2)cc1Cl
InChIInChI=1S/C32H38Cl2N2O3S/c1-32(2,18-22-14-24-6-4-5-7-25(24)15-22)35-19-27(37)20-36(3)40-31-28(33)16-26(17-29(31)34)23-11-8-21(9-12-23)10-13-30(38)39/h4-9,11-12,16-17,22,27,35,37H,10,13-15,18-20H2,1-3H3,(H,38,39)/t27-/m1/s1
InChIKeyHTKSSTWNDPKIFG-HHHXNRCGSA-N
XLogP7.15
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.64
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid (CID 163627702) is 3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1c(Cl)cc(-c2ccc(CCC(=O)O)cc2)cc1Cl.
What is the InChIKey of 3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid?
The InChIKey is HTKSSTWNDPKIFG-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H38Cl2N2O3S/c1-32(2,18-22-14-24-6-4-5-7-25(24)15-22)35-19-27(37)20-36(3)40-31-28(33)16-26(17-29(31)34)23-11-8-21(9-12-23)10-13-30(38)39/h4-9,11-12,16-17,22,27,35,37H,10,13-15,18-20H2,1-3H3,(H,38,39)/t27-/m1/s1.
What are the key properties of 3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid?
3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid has a molecular weight of 601.64 g/mol, XLogP of 7.15, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-dichloro-4-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanylphenyl]phenyl]propanoic acid is sourced from PubChem (CID 163627702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).