[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate

C30H42N2O7 — CID 10152853

IUPAC[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate
SMILESCC(C)C(=O)Oc1ccc(COC(=O)CCCO[N+](=O)[O-])cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C30H42N2O7/c1-21(2)30(34)39-28-15-14-24(20-37-29(33)13-10-18-38-32(35)36)19-27(28)26(25-11-8-7-9-12-25)16-17-31(22(3)4)23(5)6/h7-9,11-12,14-15,19,21-23,26H,10,13,16-18,20H2,1-6H3/t26-/m1/s1
InChIKeyVGHWSRHCHHTQSR-AREMUKBSSA-N
MW542.67 g/mol
LogP5.92
Rot. Bonds16

About [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate

[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate (PubChem CID 10152853) has the molecular formula C30H42N2O7 and a molecular weight of 542.67 g/mol. Its IUPAC name is [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate.

Molecular Properties

Compound Name[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate
PubChem CID10152853
Molecular FormulaC30H42N2O7
Molecular Weight542.67 g/mol
Exact Mass542.30
IUPAC Name[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate
SMILESCC(C)C(=O)Oc1ccc(COC(=O)CCCO[N+](=O)[O-])cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C30H42N2O7/c1-21(2)30(34)39-28-15-14-24(20-37-29(33)13-10-18-38-32(35)36)19-27(28)26(25-11-8-7-9-12-25)16-17-31(22(3)4)23(5)6/h7-9,11-12,14-15,19,21-23,26H,10,13,16-18,20H2,1-6H3/t26-/m1/s1
InChIKeyVGHWSRHCHHTQSR-AREMUKBSSA-N
XLogP5.92
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane
CID 143591064
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid
CID 53258708
[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride
CID 159684512
5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate
CID 10306018
carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid
CID 157314540
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl] butanoate;hydrochloride
CID 69133569
4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid
CID 118107967
[2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate
CID 174400711
(3R)-4-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 24805247
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] cyclopropanecarboxylate;hydrochloride
CID 20760553
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate
CID 69343214

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate?
The IUPAC name of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate (CID 10152853) is [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate.
What is the SMILES notation for [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate?
The canonical SMILES for [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate is CC(C)C(=O)Oc1ccc(COC(=O)CCCO[N+](=O)[O-])cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate?
The InChIKey is VGHWSRHCHHTQSR-AREMUKBSSA-N. The full InChI is InChI=1S/C30H42N2O7/c1-21(2)30(34)39-28-15-14-24(20-37-29(33)13-10-18-38-32(35)36)19-27(28)26(25-11-8-7-9-12-25)16-17-31(22(3)4)23(5)6/h7-9,11-12,14-15,19,21-23,26H,10,13,16-18,20H2,1-6H3/t26-/m1/s1.
What are the key properties of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate?
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate has a molecular weight of 542.67 g/mol, XLogP of 5.92, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 4-nitrooxybutanoate is sourced from PubChem (CID 10152853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).