2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C17H29N3O6 — CID 138730489

IUPAC2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1COCCNC(=O)C1=O
InChIInChI=1S/C17H29N3O6/c1-10(2)12(20-16(24)26-9-17(3,4)5)14(22)19-11-8-25-7-6-18-15(23)13(11)21/h10-12H,6-9H2,1-5H3,(H,18,23)(H,19,22)(H,20,24)
InChIKeyNIVYFEANWKPDOX-UHFFFAOYSA-N
MW371.43 g/mol
LogP-0.02
Rot. Bonds5

About 2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138730489) has the molecular formula C17H29N3O6 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138730489
Molecular FormulaC17H29N3O6
Molecular Weight371.43 g/mol
Exact Mass371.21
IUPAC Name2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1COCCNC(=O)C1=O
InChIInChI=1S/C17H29N3O6/c1-10(2)12(20-16(24)26-9-17(3,4)5)14(22)19-11-8-25-7-6-18-15(23)13(11)21/h10-12H,6-9H2,1-5H3,(H,18,23)(H,19,22)(H,20,24)
InChIKeyNIVYFEANWKPDOX-UHFFFAOYSA-N
XLogP-0.02
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[3-amino-1-[(2,3-dioxopiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamate
CID 138730226
benzyl N-[1-[(4,5-dioxo-1-oxa-6-azacyclododec-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731228
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-[(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-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730747
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
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
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-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731011
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,2]oxazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731047

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138730489) is 2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1COCCNC(=O)C1=O.
What is the InChIKey of 2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NIVYFEANWKPDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6/c1-10(2)12(20-16(24)26-9-17(3,4)5)14(22)19-11-8-25-7-6-18-15(23)13(11)21/h10-12H,6-9H2,1-5H3,(H,18,23)(H,19,22)(H,20,24).
What are the key properties of 2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
2,2-dimethylpropyl N-[1-[(5,6-dioxo-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 371.43 g/mol, XLogP of -0.02, 5 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-1,4-oxazocan-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138730489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).