2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H39N3O6 — CID 138730747

IUPAC2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1CCCCOCCCNC(=O)C1O
InChIInChI=1S/C21H39N3O6/c1-14(2)16(24-20(28)30-13-21(3,4)5)18(26)23-15-9-6-7-11-29-12-8-10-22-19(27)17(15)25/h14-17,25H,6-13H2,1-5H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyLWFMRJSJAGCTKP-UHFFFAOYSA-N
MW429.56 g/mol
LogP1.34
Rot. Bonds5

About 2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138730747) has the molecular formula C21H39N3O6 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138730747
Molecular FormulaC21H39N3O6
Molecular Weight429.56 g/mol
Exact Mass429.28
IUPAC Name2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1CCCCOCCCNC(=O)C1O
InChIInChI=1S/C21H39N3O6/c1-14(2)16(24-20(28)30-13-21(3,4)5)18(26)23-15-9-6-7-11-29-12-8-10-22-19(27)17(15)25/h14-17,25H,6-13H2,1-5H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyLWFMRJSJAGCTKP-UHFFFAOYSA-N
XLogP1.34
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-[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-[(2-hydroxyoxolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22444784
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
tert-butyl N-(3-hydroxy-2-oxopiperidin-4-yl)carbamate
CID 130420312
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
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
2-(carbamoylamino)-N-[(1R,2R)-2-hydroxycyclohexyl]-3-methylbutanamide
CID 104931679
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-(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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 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) is 2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1CCCCOCCCNC(=O)C1O.
What is the InChIKey of 2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LWFMRJSJAGCTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O6/c1-14(2)16(24-20(28)30-13-21(3,4)5)18(26)23-15-9-6-7-11-29-12-8-10-22-19(27)17(15)25/h14-17,25H,6-13H2,1-5H3,(H,22,27)(H,23,26)(H,24,28).
What are the key properties of 2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
2,2-dimethylpropyl N-[1-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 429.56 g/mol, XLogP of 1.34, 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-[(7-hydroxy-6-oxo-1-oxa-5-azacyclododec-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138730747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).