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

C24H38N4O5 — CID 146889761

IUPAC2,2-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
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)CC1CCCCc2[nH]ncc2CCNC(=O)C1=O
InChIInChI=1S/C24H38N4O5/c1-15(2)20(27-23(32)33-14-24(3,4)5)19(29)12-16-8-6-7-9-18-17(13-26-28-18)10-11-25-22(31)21(16)30/h13,15-16,20H,6-12,14H2,1-5H3,(H,25,31)(H,26,28)(H,27,32)
InChIKeySYYZGFMJNKENOK-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.74
Rot. Bonds6

About 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

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 (PubChem CID 146889761) has the molecular formula C24H38N4O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID146889761
Molecular FormulaC24H38N4O5
Molecular Weight462.59 g/mol
Exact Mass462.28
IUPAC Name2,2-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
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)CC1CCCCc2[nH]ncc2CCNC(=O)C1=O
InChIInChI=1S/C24H38N4O5/c1-15(2)20(27-23(32)33-14-24(3,4)5)19(29)12-16-8-6-7-9-18-17(13-26-28-18)10-11-25-22(31)21(16)30/h13,15-16,20H,6-12,14H2,1-5H3,(H,25,31)(H,26,28)(H,27,32)
InChIKeySYYZGFMJNKENOK-UHFFFAOYSA-N
XLogP2.74
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 161387553
2,2-dimethylpropyl N-[1-(5,6-dioxo-4,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159638464
2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 153017872
benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540
benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydrothieno[3,4-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 152807149
benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 158069653
benzyl N-[1-(5,6-dioxo-12-thia-4,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147344240
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-13-oxa-5,11-diazabicyclo[8.2.1]trideca-1(12),10-dien-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147729123
benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 149329394

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)OCC(C)(C)C)C(=O)CC1CCCCc2[nH]ncc2CCNC(=O)C1=O.
What is the InChIKey of 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?
The InChIKey is SYYZGFMJNKENOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O5/c1-15(2)20(27-23(32)33-14-24(3,4)5)19(29)12-16-8-6-7-9-18-17(13-26-28-18)10-11-25-22(31)21(16)30/h13,15-16,20H,6-12,14H2,1-5H3,(H,25,31)(H,26,28)(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 462.59 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146889761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).