(4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate

C25H39N3O7 — CID 59930686

IUPAC(4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate
SMILESCCC(C)(CC(C)(C)C(=O)NCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)NCC(C)O
InChIInChI=1S/C25H39N3O7/c1-6-25(5,23(32)27-16-18(2)29)17-24(3,4)22(31)26-15-9-7-8-10-21(30)35-20-13-11-19(12-14-20)28(33)34/h11-14,18,29H,6-10,15-17H2,1-5H3,(H,26,31)(H,27,32)
InChIKeyJBRFGTLWXRDPGJ-UHFFFAOYSA-N
MW493.60 g/mol
LogP3.51
Rot. Bonds15

About (4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate

(4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate (PubChem CID 59930686) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is (4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate
PubChem CID59930686
Molecular FormulaC25H39N3O7
Molecular Weight493.60 g/mol
Exact Mass493.28
IUPAC Name(4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate
SMILESCCC(C)(CC(C)(C)C(=O)NCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)NCC(C)O
InChIInChI=1S/C25H39N3O7/c1-6-25(5,23(32)27-16-18(2)29)17-24(3,4)22(31)26-15-9-7-8-10-21(30)35-20-13-11-19(12-14-20)28(33)34/h11-14,18,29H,6-10,15-17H2,1-5H3,(H,26,31)(H,27,32)
InChIKeyJBRFGTLWXRDPGJ-UHFFFAOYSA-N
XLogP3.51
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(4-nitrophenyl) hexacosanoate
CID 10907416
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
(4-nitrophenyl) 3-butanoylsulfanylpropanoate
CID 57131365
(4-acetylphenyl) 3-[(4-nitrobenzoyl)amino]propanoate
CID 8763778
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate?
The IUPAC name of (4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate (CID 59930686) is (4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate.
What is the SMILES notation for (4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate?
The canonical SMILES for (4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate is CCC(C)(CC(C)(C)C(=O)NCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)NCC(C)O.
What is the InChIKey of (4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate?
The InChIKey is JBRFGTLWXRDPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O7/c1-6-25(5,23(32)27-16-18(2)29)17-24(3,4)22(31)26-15-9-7-8-10-21(30)35-20-13-11-19(12-14-20)28(33)34/h11-14,18,29H,6-10,15-17H2,1-5H3,(H,26,31)(H,27,32).
What are the key properties of (4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate?
(4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate has a molecular weight of 493.60 g/mol, XLogP of 3.51, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 6-[[4-(2-hydroxypropylcarbamoyl)-2,2,4-trimethylhexanoyl]amino]hexanoate is sourced from PubChem (CID 59930686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).