2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H37N3O6 — CID 138730799

IUPAC2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1CCCOCCCCNC(=O)C1=O
InChIInChI=1S/C21H37N3O6/c1-14(2)16(24-20(28)30-13-21(3,4)5)18(26)23-15-9-8-12-29-11-7-6-10-22-19(27)17(15)25/h14-16H,6-13H2,1-5H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyBKHQLKBDJRNIOF-UHFFFAOYSA-N
MW427.54 g/mol
LogP1.54
Rot. Bonds5

About 2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138730799) has the molecular formula C21H37N3O6 and a molecular weight of 427.54 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138730799
Molecular FormulaC21H37N3O6
Molecular Weight427.54 g/mol
Exact Mass427.27
IUPAC Name2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1CCCOCCCCNC(=O)C1=O
InChIInChI=1S/C21H37N3O6/c1-14(2)16(24-20(28)30-13-21(3,4)5)18(26)23-15-9-8-12-29-11-7-6-10-22-19(27)17(15)25/h14-16H,6-13H2,1-5H3,(H,22,27)(H,23,26)(H,24,28)
InChIKeyBKHQLKBDJRNIOF-UHFFFAOYSA-N
XLogP1.54
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138730799) is 2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1CCCOCCCCNC(=O)C1=O.
What is the InChIKey of 2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BKHQLKBDJRNIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O6/c1-14(2)16(24-20(28)30-13-21(3,4)5)18(26)23-15-9-8-12-29-11-7-6-10-22-19(27)17(15)25/h14-16H,6-13H2,1-5H3,(H,22,27)(H,23,26)(H,24,28).
What are the key properties of 2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
2,2-dimethylpropyl N-[1-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 427.54 g/mol, XLogP of 1.54, 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-[(7,8-dioxo-1-oxa-6-azacyclododec-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138730799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).