2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate

C29H33N3O6 — CID 143187491

IUPAC2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate
SMILESCC1(C)CCC2=C(O1)C1CC=CC=C1/C(=N/c1ccc(C(=O)OCCNC(=O)CCC(N)C=O)cc1)C2=O
InChIInChI=1S/C29H33N3O6/c1-29(2)14-13-23-26(35)25(21-5-3-4-6-22(21)27(23)38-29)32-20-10-7-18(8-11-20)28(36)37-16-15-31-24(34)12-9-19(30)17-33/h3-5,7-8,10-11,17,19,22H,6,9,12-16,30H2,1-2H3,(H,31,34)/b32-25-
InChIKeyZCVCAOUVZLVQAA-MKCFTUBBSA-N
MW519.60 g/mol
LogP3.27
Rot. Bonds9

About 2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate

2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate (PubChem CID 143187491) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate.

Molecular Properties

Compound Name2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate
PubChem CID143187491
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate
SMILESCC1(C)CCC2=C(O1)C1CC=CC=C1/C(=N/c1ccc(C(=O)OCCNC(=O)CCC(N)C=O)cc1)C2=O
InChIInChI=1S/C29H33N3O6/c1-29(2)14-13-23-26(35)25(21-5-3-4-6-22(21)27(23)38-29)32-20-10-7-18(8-11-20)28(36)37-16-15-31-24(34)12-9-19(30)17-33/h3-5,7-8,10-11,17,19,22H,6,9,12-16,30H2,1-2H3,(H,31,34)/b32-25-
InChIKeyZCVCAOUVZLVQAA-MKCFTUBBSA-N
XLogP3.27
TPSA137.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate with MolForge

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Related Compounds

2-[[5-iodo-4-(iodoamino)-5-oxopentanoyl]amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4-dihydrobenzo[h]chromen-6-ylidene)amino]benzoate
CID 147345642
(4S)-4-amino-5-oxopentanamide;1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone;methanol;2-methylprop-2-enamide
CID 144875215
4-amino-N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxopentanamide
CID 177324928
4-amino-N-(5-amino-6-oxohexyl)-5-oxopentanamide
CID 138742930
propyl 4-(dicyclopropylmethylamino)benzoate
CID 43362907
ethyl 4-[(4-aminopentanoylamino)methyl]benzoate
CID 120561148
2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate
CID 57049362
4-amino-N-[5-[2-(2-hydroxyethoxy)ethylamino]-1,5-dioxopentan-2-yl]-5-oxopentanamide
CID 166729277
[2-(2-methoxyethylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2505375
2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl benzoate
CID 23170808
pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate
CID 57288329
(1-methylcyclopropyl)methyl 4-formylbenzoate
CID 139446876

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate?
The IUPAC name of 2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate (CID 143187491) is 2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate.
What is the SMILES notation for 2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate?
The canonical SMILES for 2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate is CC1(C)CCC2=C(O1)C1CC=CC=C1/C(=N/c1ccc(C(=O)OCCNC(=O)CCC(N)C=O)cc1)C2=O.
What is the InChIKey of 2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate?
The InChIKey is ZCVCAOUVZLVQAA-MKCFTUBBSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-29(2)14-13-23-26(35)25(21-5-3-4-6-22(21)27(23)38-29)32-20-10-7-18(8-11-20)28(36)37-16-15-31-24(34)12-9-19(30)17-33/h3-5,7-8,10-11,17,19,22H,6,9,12-16,30H2,1-2H3,(H,31,34)/b32-25-.
What are the key properties of 2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate?
2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate has a molecular weight of 519.60 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-oxopentanoyl)amino]ethyl 4-[(2,2-dimethyl-5-oxo-3,4,10,10a-tetrahydrobenzo[h]chromen-6-ylidene)amino]benzoate is sourced from PubChem (CID 143187491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).