(4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione

C26H42N2O6 — CID 101480458

IUPAC(4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione
SMILESCC1([C@@H]2C[C@H]([C@@H]3CC(=O)N[C@H]([C@H]4C[C@@H](C5(C)OCCO5)C4(C)C)CC(=O)N3)C2(C)C)OCCO1
InChIInChI=1S/C26H42N2O6/c1-23(2)15(11-19(23)25(5)31-7-8-32-25)17-13-21(29)28-18(14-22(30)27-17)16-12-20(24(16,3)4)26(6)33-9-10-34-26/h15-20H,7-14H2,1-6H3,(H,27,30)(H,28,29)/t15-,16-,17+,18+,19-,20-/m1/s1
InChIKeyCBMNHMXRMHPFPG-XRNRSJMDSA-N
MW478.63 g/mol
LogP2.60
Rot. Bonds4

About (4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione

(4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione (PubChem CID 101480458) has the molecular formula C26H42N2O6 and a molecular weight of 478.63 g/mol. Its IUPAC name is (4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione.

Molecular Properties

Compound Name(4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione
PubChem CID101480458
Molecular FormulaC26H42N2O6
Molecular Weight478.63 g/mol
Exact Mass478.30
IUPAC Name(4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione
SMILESCC1([C@@H]2C[C@H]([C@@H]3CC(=O)N[C@H]([C@H]4C[C@@H](C5(C)OCCO5)C4(C)C)CC(=O)N3)C2(C)C)OCCO1
InChIInChI=1S/C26H42N2O6/c1-23(2)15(11-19(23)25(5)31-7-8-32-25)17-13-21(29)28-18(14-22(30)27-17)16-12-20(24(16,3)4)26(6)33-9-10-34-26/h15-20H,7-14H2,1-6H3,(H,27,30)(H,28,29)/t15-,16-,17+,18+,19-,20-/m1/s1
InChIKeyCBMNHMXRMHPFPG-XRNRSJMDSA-N
XLogP2.60
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione?
The IUPAC name of (4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione (CID 101480458) is (4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione.
What is the SMILES notation for (4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione?
The canonical SMILES for (4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione is CC1([C@@H]2C[C@H]([C@@H]3CC(=O)N[C@H]([C@H]4C[C@@H](C5(C)OCCO5)C4(C)C)CC(=O)N3)C2(C)C)OCCO1.
What is the InChIKey of (4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione?
The InChIKey is CBMNHMXRMHPFPG-XRNRSJMDSA-N. The full InChI is InChI=1S/C26H42N2O6/c1-23(2)15(11-19(23)25(5)31-7-8-32-25)17-13-21(29)28-18(14-22(30)27-17)16-12-20(24(16,3)4)26(6)33-9-10-34-26/h15-20H,7-14H2,1-6H3,(H,27,30)(H,28,29)/t15-,16-,17+,18+,19-,20-/m1/s1.
What are the key properties of (4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione?
(4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione has a molecular weight of 478.63 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione is sourced from PubChem (CID 101480458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).