nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate

C22H31Cl2N3O8 — CID 144670178

IUPACnitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate
SMILESCCCCCN(CCCOC)C(=O)C(CCC(=O)OCO[N+](=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H31Cl2N3O8/c1-3-4-5-11-26(12-6-13-33-2)22(30)19(9-10-20(28)34-15-35-27(31)32)25-21(29)16-7-8-17(23)18(24)14-16/h7-8,14,19H,3-6,9-13,15H2,1-2H3,(H,25,29)
InChIKeyVFNQQXWFRCSNCM-UHFFFAOYSA-N
MW536.41 g/mol
LogP3.64
Rot. Bonds17

About nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate

nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate (PubChem CID 144670178) has the molecular formula C22H31Cl2N3O8 and a molecular weight of 536.41 g/mol. Its IUPAC name is nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namenitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate
PubChem CID144670178
Molecular FormulaC22H31Cl2N3O8
Molecular Weight536.41 g/mol
Exact Mass535.15
IUPAC Namenitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate
SMILESCCCCCN(CCCOC)C(=O)C(CCC(=O)OCO[N+](=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H31Cl2N3O8/c1-3-4-5-11-26(12-6-13-33-2)22(30)19(9-10-20(28)34-15-35-27(31)32)25-21(29)16-7-8-17(23)18(24)14-16/h7-8,14,19H,3-6,9-13,15H2,1-2H3,(H,25,29)
InChIKeyVFNQQXWFRCSNCM-UHFFFAOYSA-N
XLogP3.64
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

(4S)-5-(dipentylamino)-4-(naphthalene-2-carbonylamino)-5-oxopentanoic acid
CID 3037347
5-[2-carboxyethyl(pentyl)amino]-2,2,3,3,4-pentadeuterio-4-[(3,4-dichlorobenzoyl)amino]-5-oxopentanoic acid
CID 76973340
N-(3,4-dichlorophenyl)-2-(2-methoxyethyl)-N',N'-dipentylpropanediamide
CID 10623208
butyl 2-[(3,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191651
methyl 4-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate
CID 10696285
(4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid
CID 67898893
2-[(3-chloro-4-iodobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103219400
3,4-dichloro-N-[(2S)-pentan-2-yl]benzamide
CID 879609
2-[(3-chlorophenyl)carbamoylamino]-N,N-dipentylpentanamide
CID 57239303
3,4-dichloro-N-[2-[methylsulfonyl(pentyl)amino]ethyl]benzamide
CID 113068313
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
CID 65091899
5-[butyl(methyl)amino]-4-[(3-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 67832580

Frequently Asked Questions

What is the IUPAC name of nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate?
The IUPAC name of nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate (CID 144670178) is nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate.
What is the SMILES notation for nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate?
The canonical SMILES for nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate is CCCCCN(CCCOC)C(=O)C(CCC(=O)OCO[N+](=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate?
The InChIKey is VFNQQXWFRCSNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2N3O8/c1-3-4-5-11-26(12-6-13-33-2)22(30)19(9-10-20(28)34-15-35-27(31)32)25-21(29)16-7-8-17(23)18(24)14-16/h7-8,14,19H,3-6,9-13,15H2,1-2H3,(H,25,29).
What are the key properties of nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate?
nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate has a molecular weight of 536.41 g/mol, XLogP of 3.64, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nitrooxymethyl 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoate is sourced from PubChem (CID 144670178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).