(1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol

C36H35N3O6 — CID 70202698

IUPAC(1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1cc([C@@H](O)C(Cc2ccccc2)N[C@H](CO)Cc2ccc(Oc3ccccn3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C36H35N3O6/c40-24-30(21-27-14-17-31(18-15-27)45-35-13-7-8-20-37-35)38-32(22-26-9-3-1-4-10-26)36(41)29-16-19-34(33(23-29)39(42)43)44-25-28-11-5-2-6-12-28/h1-20,23,30,32,36,38,40-41H,21-22,24-25H2/t30-,32?,36+/m0/s1
InChIKeyMMVMEDJYQPZHKW-SGYAWBACSA-N
MW605.69 g/mol
LogP6.20
Rot. Bonds15

About (1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol

(1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol (PubChem CID 70202698) has the molecular formula C36H35N3O6 and a molecular weight of 605.69 g/mol. Its IUPAC name is (1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol
PubChem CID70202698
Molecular FormulaC36H35N3O6
Molecular Weight605.69 g/mol
Exact Mass605.25
IUPAC Name(1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1cc([C@@H](O)C(Cc2ccccc2)N[C@H](CO)Cc2ccc(Oc3ccccn3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C36H35N3O6/c40-24-30(21-27-14-17-31(18-15-27)45-35-13-7-8-20-37-35)38-32(22-26-9-3-1-4-10-26)36(41)29-16-19-34(33(23-29)39(42)43)44-25-28-11-5-2-6-12-28/h1-20,23,30,32,36,38,40-41H,21-22,24-25H2/t30-,32?,36+/m0/s1
InChIKeyMMVMEDJYQPZHKW-SGYAWBACSA-N
XLogP6.20
TPSA126.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.69
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol with MolForge

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Related Compounds

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[4-[2-[[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-3-phenyl-1-(4-propan-2-yloxycarbonyloxyphenyl)propyl]phenyl] propan-2-yl carbonate
CID 91040659
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CID 13043269
N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
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(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
(2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
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bis(3-nitro-4-phenylmethoxyphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol?
The IUPAC name of (1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol (CID 70202698) is (1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol.
What is the SMILES notation for (1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol?
The canonical SMILES for (1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol is O=[N+]([O-])c1cc([C@@H](O)C(Cc2ccccc2)N[C@H](CO)Cc2ccc(Oc3ccccn3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of (1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol?
The InChIKey is MMVMEDJYQPZHKW-SGYAWBACSA-N. The full InChI is InChI=1S/C36H35N3O6/c40-24-30(21-27-14-17-31(18-15-27)45-35-13-7-8-20-37-35)38-32(22-26-9-3-1-4-10-26)36(41)29-16-19-34(33(23-29)39(42)43)44-25-28-11-5-2-6-12-28/h1-20,23,30,32,36,38,40-41H,21-22,24-25H2/t30-,32?,36+/m0/s1.
What are the key properties of (1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol?
(1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol has a molecular weight of 605.69 g/mol, XLogP of 6.20, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[(2S)-1-hydroxy-3-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)-3-phenylpropan-1-ol is sourced from PubChem (CID 70202698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).