2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C23H37N5O5 — CID 138730424

IUPAC2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1Cc2cn[nH]c2CCCCCNC(=O)C1=O
InChIInChI=1S/C23H37N5O5/c1-14(2)18(27-22(32)33-13-23(3,4)5)20(30)26-17-11-15-12-25-28-16(15)9-7-6-8-10-24-21(31)19(17)29/h12,14,17-18H,6-11,13H2,1-5H3,(H,24,31)(H,25,28)(H,26,30)(H,27,32)
InChIKeyWJORSQSRDRTTSJ-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.65
Rot. Bonds5

About 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138730424) has the molecular formula C23H37N5O5 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138730424
Molecular FormulaC23H37N5O5
Molecular Weight463.58 g/mol
Exact Mass463.28
IUPAC Name2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1Cc2cn[nH]c2CCCCCNC(=O)C1=O
InChIInChI=1S/C23H37N5O5/c1-14(2)18(27-22(32)33-13-23(3,4)5)20(30)26-17-11-15-12-25-28-16(15)9-7-6-8-10-24-21(31)19(17)29/h12,14,17-18H,6-11,13H2,1-5H3,(H,24,31)(H,25,28)(H,26,30)(H,27,32)
InChIKeyWJORSQSRDRTTSJ-UHFFFAOYSA-N
XLogP1.65
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731817
2,2-dimethylpropyl N-[1-(6,7-dioxo-5,14,15-triazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159469235
2,2-dimethylpropyl N-[1-(5,6-dioxo-4,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 146889761
2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730799
2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730489
2,2-dimethylpropyl N-[3-amino-1-[(2,3-dioxopiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamate
CID 138730226
benzyl N-[1-[(6,7-dioxo-5,11,14-triazabicyclo[8.3.1]tetradeca-1(14),10,12-trien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731113
benzyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydrothiadiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731489
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
benzyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrimido[5,4-i][1,4]oxazecin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731570
benzyl N-[1-[(4,5-dioxo-1-oxa-6-azacyclododec-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731228
2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]oxazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731464

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138730424) is 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1Cc2cn[nH]c2CCCCCNC(=O)C1=O.
What is the InChIKey of 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WJORSQSRDRTTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O5/c1-14(2)18(27-22(32)33-13-23(3,4)5)20(30)26-17-11-15-12-25-28-16(15)9-7-6-8-10-24-21(31)19(17)29/h12,14,17-18H,6-11,13H2,1-5H3,(H,24,31)(H,25,28)(H,26,30)(H,27,32).
What are the key properties of 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 463.58 g/mol, XLogP of 1.65, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[1-[(4,5-dioxo-6,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138730424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).