3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C18H32N4O6 — CID 139291189

IUPAC3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCCC(C)C1NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CO)NC1=O
InChIInChI=1S/C18H32N4O6/c1-5-9(3)13-17(27)19-12(8-24)16(26)22-14(10(4)6-2)18(28)20-11(7-23)15(25)21-13/h9-14,23-24H,5-8H2,1-4H3,(H,19,27)(H,20,28)(H,21,25)(H,22,26)
InChIKeyZWRGUQAGMGDEGO-UHFFFAOYSA-N
MW400.48 g/mol
LogP-1.98
Rot. Bonds6

About 3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 139291189) has the molecular formula C18H32N4O6 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID139291189
Molecular FormulaC18H32N4O6
Molecular Weight400.48 g/mol
Exact Mass400.23
IUPAC Name3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCCC(C)C1NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CO)NC1=O
InChIInChI=1S/C18H32N4O6/c1-5-9(3)13-17(27)19-12(8-24)16(26)22-14(10(4)6-2)18(28)20-11(7-23)15(25)21-13/h9-14,23-24H,5-8H2,1-4H3,(H,19,27)(H,20,28)(H,21,25)(H,22,26)
InChIKeyZWRGUQAGMGDEGO-UHFFFAOYSA-N
XLogP-1.98
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,6S)-3,6-bis[(2R)-butan-2-yl]piperazine-2,5-dione
CID 7076241
(3S,6R,9S,12S,15R,18S)-3,6,12-tris[(2S)-butan-2-yl]-9,15,18-tris(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 146035611
(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
CID 15226952
2-[(2R,5R)-5-[(2R)-butan-2-yl]-3,6-dioxopiperazin-2-yl]acetamide
CID 163061596
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
3-butan-2-yl-6-methylpiperazine-2,5-dione
CID 45359405
(3S,6R)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 162908531
(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
CID 131941712
(3S,6S)-3-butan-2-yl-6-(phenylmethoxymethyl)piperazine-2,5-dione
CID 155546296
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
(3S,6S,9S,12S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-9-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 44571997
2-[(2S,5S,8S,11S,14S,17S)-14,17-bis(4-aminobutyl)-5-[(2S)-butan-2-yl]-8,11-bis(carboxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
CID 11158368

Frequently Asked Questions

What is the IUPAC name of 3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of 3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 139291189) is 3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for 3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for 3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is CCC(C)C1NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(CO)NC1=O.
What is the InChIKey of 3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is ZWRGUQAGMGDEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O6/c1-5-9(3)13-17(27)19-12(8-24)16(26)22-14(10(4)6-2)18(28)20-11(7-23)15(25)21-13/h9-14,23-24H,5-8H2,1-4H3,(H,19,27)(H,20,28)(H,21,25)(H,22,26).
What are the key properties of 3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 400.48 g/mol, XLogP of -1.98, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 139291189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).