ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate

C39H44N4O6 — CID 10818141

IUPACethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C39H44N4O6/c1-2-48-34(44)16-9-17-49-31-13-8-10-29(21-31)40-38(47)41-35-36(45)42(25-39-22-26-18-27(23-39)20-28(19-26)24-39)32-14-6-7-15-33(32)43(37(35)46)30-11-4-3-5-12-30/h3-8,10-15,21,26-28,35H,2,9,16-20,22-25H2,1H3,(H2,40,41,47)
InChIKeyQFZJEDOCKUUEKE-UHFFFAOYSA-N
MW664.80 g/mol
LogP6.83
Rot. Bonds11

About ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate

ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate (PubChem CID 10818141) has the molecular formula C39H44N4O6 and a molecular weight of 664.80 g/mol. Its IUPAC name is ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate
PubChem CID10818141
Molecular FormulaC39H44N4O6
Molecular Weight664.80 g/mol
Exact Mass664.33
IUPAC Nameethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C39H44N4O6/c1-2-48-34(44)16-9-17-49-31-13-8-10-29(21-31)40-38(47)41-35-36(45)42(25-39-22-26-18-27(23-39)20-28(19-26)24-39)32-14-6-7-15-33(32)43(37(35)46)30-11-4-3-5-12-30/h3-8,10-15,21,26-28,35H,2,9,16-20,22-25H2,1H3,(H2,40,41,47)
InChIKeyQFZJEDOCKUUEKE-UHFFFAOYSA-N
XLogP6.83
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(4-hydroxyphenyl)urea
CID 10370321
1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 10626579
1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
CID 10768658
2-[5-(carboxymethyl)-3-[[3-[(4-methoxy-4-oxobutyl)carbamoyloxymethyl]phenyl]carbamoylamino]-2,4-dioxo-1,5-benzodiazepin-1-yl]acetic acid
CID 54418869
ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate
CID 21201669
4-[[2,4-dioxo-1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 10841357
N-(3-hexoxyphenyl)adamantane-1-carboxamide
CID 54787334
ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate
CID 139378123
methyl 2-[3-[[1,5-bis(2-cyclopropyl-2-oxoethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]acetate
CID 57174346
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862
ethyl 2-[3-(tert-butylcarbamoylamino)phenoxy]acetate
CID 60970804
1-(1-adamantyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea
CID 25014955

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate?
The IUPAC name of ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate (CID 10818141) is ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate is CCOC(=O)CCCOc1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1.
What is the InChIKey of ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate?
The InChIKey is QFZJEDOCKUUEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N4O6/c1-2-48-34(44)16-9-17-49-31-13-8-10-29(21-31)40-38(47)41-35-36(45)42(25-39-22-26-18-27(23-39)20-28(19-26)24-39)32-14-6-7-15-33(32)43(37(35)46)30-11-4-3-5-12-30/h3-8,10-15,21,26-28,35H,2,9,16-20,22-25H2,1H3,(H2,40,41,47).
What are the key properties of ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate?
ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate has a molecular weight of 664.80 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]phenoxy]butanoate is sourced from PubChem (CID 10818141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).