2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid

C27H41N3O8 — CID 142974882

IUPAC2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
SMILESCC(NC(CCc1ccccc1)C(=O)O)C(=O)N(C(C)C(=O)OCCCCCO[N+](=O)[O-])C1CCCC1C
InChIInChI=1S/C27H41N3O8/c1-19-11-10-14-24(19)29(21(3)27(34)37-17-8-5-9-18-38-30(35)36)25(31)20(2)28-23(26(32)33)16-15-22-12-6-4-7-13-22/h4,6-7,12-13,19-21,23-24,28H,5,8-11,14-18H2,1-3H3,(H,32,33)
InChIKeyHPRMMTLAHLNNIX-UHFFFAOYSA-N
MW535.64 g/mol
LogP3.38
Rot. Bonds17

About 2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid

2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 142974882) has the molecular formula C27H41N3O8 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
PubChem CID142974882
Molecular FormulaC27H41N3O8
Molecular Weight535.64 g/mol
Exact Mass535.29
IUPAC Name2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
SMILESCC(NC(CCc1ccccc1)C(=O)O)C(=O)N(C(C)C(=O)OCCCCCO[N+](=O)[O-])C1CCCC1C
InChIInChI=1S/C27H41N3O8/c1-19-11-10-14-24(19)29(21(3)27(34)37-17-8-5-9-18-38-30(35)36)25(31)20(2)28-23(26(32)33)16-15-22-12-6-4-7-13-22/h4,6-7,12-13,19-21,23-24,28H,5,8-11,14-18H2,1-3H3,(H,32,33)
InChIKeyHPRMMTLAHLNNIX-UHFFFAOYSA-N
XLogP3.38
TPSA148.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.38
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 58862189
4-nitrooxybutyl 2-[[1-[butyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 142974762
2-[[(2S)-2-[[(2S)-1-butoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-cyclopentylamino]acetic acid
CID 13145559
4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 142974728
5-nitrooxypentyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 11215233
3-nitrooxypropyl 3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 11489061
5,6-dimethoxy-1-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 11307498
6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58862174
5-nitrooxypentyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
CID 58862187
1-[2-[[1-[2-(2-nitrooxyethylsulfanyl)ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11168847
2-[[(2S)-1-chloro-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 87484460
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid (CID 142974882) is 2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid is CC(NC(CCc1ccccc1)C(=O)O)C(=O)N(C(C)C(=O)OCCCCCO[N+](=O)[O-])C1CCCC1C.
What is the InChIKey of 2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
The InChIKey is HPRMMTLAHLNNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O8/c1-19-11-10-14-24(19)29(21(3)27(34)37-17-8-5-9-18-38-30(35)36)25(31)20(2)28-23(26(32)33)16-15-22-12-6-4-7-13-22/h4,6-7,12-13,19-21,23-24,28H,5,8-11,14-18H2,1-3H3,(H,32,33).
What are the key properties of 2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?
2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 535.64 g/mol, XLogP of 3.38, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methylcyclopentyl)-[1-(5-nitrooxypentoxy)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 142974882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).