3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid

C18H23N3O6 — CID 23155448

IUPAC3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCC1NC(=O)c2ccc(C(=O)O)cc2NC1=O
InChIInChI=1S/C18H23N3O6/c1-18(2,3)27-17(26)19-8-4-5-12-15(23)21-13-9-10(16(24)25)6-7-11(13)14(22)20-12/h6-7,9,12H,4-5,8H2,1-3H3,(H,19,26)(H,20,22)(H,21,23)(H,24,25)
InChIKeyARSNCEBVDDYHTD-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.74
Rot. Bonds5

About 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid (PubChem CID 23155448) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
PubChem CID23155448
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCC1NC(=O)c2ccc(C(=O)O)cc2NC1=O
InChIInChI=1S/C18H23N3O6/c1-18(2,3)27-17(26)19-8-4-5-12-15(23)21-13-9-10(16(24)25)6-7-11(13)14(22)20-12/h6-7,9,12H,4-5,8H2,1-3H3,(H,19,26)(H,20,22)(H,21,23)(H,24,25)
InChIKeyARSNCEBVDDYHTD-UHFFFAOYSA-N
XLogP1.74
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(12S,15S)-15-butan-2-yl-12-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-(2-methylpropoxycarbonyl)-11,14,17-trioxo-2,10,13,16-tetrazatricyclo[16.4.0.04,9]docosa-1(18),4(9),5,7,19,21-hexaene-20-carboxylic acid
CID 137457111
3-[2-(tert-butylsulfonylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 142671897
3-(methoxymethyl)-2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 82790960
tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate
CID 155596655
tert-butyl N-[3-[5-(4-carbamoylphenoxy)pentoxy]propyl]carbamate
CID 144947801
tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate
CID 175891825
tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-enyl]carbamate
CID 166993656
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 51841888
(2R)-2-(2-methoxy-2-oxoethyl)-4-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 59054800
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid
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2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid?
The IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid (CID 23155448) is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid.
What is the SMILES notation for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid?
The canonical SMILES for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid is CC(C)(C)OC(=O)NCCCC1NC(=O)c2ccc(C(=O)O)cc2NC1=O.
What is the InChIKey of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid?
The InChIKey is ARSNCEBVDDYHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-18(2,3)27-17(26)19-8-4-5-12-15(23)21-13-9-10(16(24)25)6-7-11(13)14(22)20-12/h6-7,9,12H,4-5,8H2,1-3H3,(H,19,26)(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid?
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid is sourced from PubChem (CID 23155448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).