(3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C23H42N4O4 — CID 11812205

IUPAC(3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C23H42N4O4/c1-9-14(7)18-22(30)24-16(11-12(3)4)20(28)26-19(15(8)10-2)23(31)25-17(13(5)6)21(29)27-18/h12-19H,9-11H2,1-8H3,(H,24,30)(H,25,31)(H,26,28)(H,27,29)/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyACTUUECIBHHYLY-DYKIIFRCSA-N
MW438.61 g/mol
LogP1.73
Rot. Bonds7

About (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

(3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 11812205) has the molecular formula C23H42N4O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID11812205
Molecular FormulaC23H42N4O4
Molecular Weight438.61 g/mol
Exact Mass438.32
IUPAC Name(3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C23H42N4O4/c1-9-14(7)18-22(30)24-16(11-12(3)4)20(28)26-19(15(8)10-2)23(31)25-17(13(5)6)21(29)27-18/h12-19H,9-11H2,1-8H3,(H,24,30)(H,25,31)(H,26,28)(H,27,29)/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyACTUUECIBHHYLY-DYKIIFRCSA-N
XLogP1.73
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 11812205) is (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is ACTUUECIBHHYLY-DYKIIFRCSA-N. The full InChI is InChI=1S/C23H42N4O4/c1-9-14(7)18-22(30)24-16(11-12(3)4)20(28)26-19(15(8)10-2)23(31)25-17(13(5)6)21(29)27-18/h12-19H,9-11H2,1-8H3,(H,24,30)(H,25,31)(H,26,28)(H,27,29)/t14-,15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
(3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 438.61 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S)-3,9-bis[(2S)-butan-2-yl]-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 11812205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).