[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

C44H46N2O10 — CID 91040659

IUPAC[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
SMILESCC(C)OC(=O)Oc1ccc(C(c2ccc(OC(=O)OC(C)C)cc2)C(Cc2ccccc2)NC[C@H](O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C44H46N2O10/c1-29(2)53-43(48)55-36-20-15-33(16-21-36)42(34-17-22-37(23-18-34)56-44(49)54-30(3)4)38(25-31-11-7-5-8-12-31)45-27-40(47)35-19-24-41(39(26-35)46(50)51)52-28-32-13-9-6-10-14-32/h5-24,26,29-30,38,40,42,45,47H,25,27-28H2,1-4H3/t38?,40-/m0/s1
InChIKeyJFDLHWWPMIRMHS-KFNHLEGPSA-N
MW762.86 g/mol
LogP9.09
Rot. Bonds17

About [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

[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 (PubChem CID 91040659) has the molecular formula C44H46N2O10 and a molecular weight of 762.86 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91040659
Molecular FormulaC44H46N2O10
Molecular Weight762.86 g/mol
Exact Mass762.32
IUPAC Name[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
SMILESCC(C)OC(=O)Oc1ccc(C(c2ccc(OC(=O)OC(C)C)cc2)C(Cc2ccccc2)NC[C@H](O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C44H46N2O10/c1-29(2)53-43(48)55-36-20-15-33(16-21-36)42(34-17-22-37(23-18-34)56-44(49)54-30(3)4)38(25-31-11-7-5-8-12-31)45-27-40(47)35-19-24-41(39(26-35)46(50)51)52-28-32-13-9-6-10-14-32/h5-24,26,29-30,38,40,42,45,47H,25,27-28H2,1-4H3/t38?,40-/m0/s1
InChIKeyJFDLHWWPMIRMHS-KFNHLEGPSA-N
XLogP9.09
TPSA155.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.86
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 13043269
2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 163494552
N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
CID 54019489
2-[[3-(4-methylphenyl)-4-phenylbutan-2-yl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
CID 57122103
(2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol
CID 91107546
N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 90718334
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618
tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
CID 25133563
(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
2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 89267405
2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 67832422

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)OC(=O)Oc1ccc(C(c2ccc(OC(=O)OC(C)C)cc2)C(Cc2ccccc2)NC[C@H](O)c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [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?
The InChIKey is JFDLHWWPMIRMHS-KFNHLEGPSA-N. The full InChI is InChI=1S/C44H46N2O10/c1-29(2)53-43(48)55-36-20-15-33(16-21-36)42(34-17-22-37(23-18-34)56-44(49)54-30(3)4)38(25-31-11-7-5-8-12-31)45-27-40(47)35-19-24-41(39(26-35)46(50)51)52-28-32-13-9-6-10-14-32/h5-24,26,29-30,38,40,42,45,47H,25,27-28H2,1-4H3/t38?,40-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 762.86 g/mol, XLogP of 9.09, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91040659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).