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

C17H30N4O4 — CID 24853605

IUPAC(3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C17H30N4O4/c1-6-9(3)13-16(24)18-8-12(22)19-11(5)15(23)20-14(10(4)7-2)17(25)21-13/h9-11,13-14H,6-8H2,1-5H3,(H,18,24)(H,19,22)(H,20,23)(H,21,25)/t9-,10-,11-,13-,14-/m0/s1
InChIKeyVDWWRSCFVPXUGX-GRLWGSQLSA-N
MW354.45 g/mol
LogP-0.32
Rot. Bonds4

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

(3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 24853605) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID24853605
Molecular FormulaC17H30N4O4
Molecular Weight354.45 g/mol
Exact Mass354.23
IUPAC Name(3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C17H30N4O4/c1-6-9(3)13-16(24)18-8-12(22)19-11(5)15(23)20-14(10(4)7-2)17(25)21-13/h9-11,13-14H,6-8H2,1-5H3,(H,18,24)(H,19,22)(H,20,23)(H,21,25)/t9-,10-,11-,13-,14-/m0/s1
InChIKeyVDWWRSCFVPXUGX-GRLWGSQLSA-N
XLogP-0.32
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R)-3-[(2S)-butan-2-yl]piperazine-2,5-dione
CID 129365875
(3R)-3-butan-2-ylpiperazine-2,5-dione
CID 77105669
3-butan-2-yl-6-methylpiperazine-2,5-dione
CID 45359405
(3S,6S)-3,6-bis[(2R)-butan-2-yl]piperazine-2,5-dione
CID 7076241
(3S,6S,9S)-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853752
15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163114463
(3S,6S,9S,12S)-3-[(2S)-butan-2-yl]-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 177470875
6-butan-2-yl-18-(1H-indol-3-ylmethyl)-9,12-dimethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 85262850
3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 139291189
(3S,6S)-3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
CID 15226952
(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-[(2S)-butan-2-yl]-6-phenylpiperazine-2,5-dione
CID 131938649

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 24853605) is (3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O.
What is the InChIKey of (3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is VDWWRSCFVPXUGX-GRLWGSQLSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-6-9(3)13-16(24)18-8-12(22)19-11(5)15(23)20-14(10(4)7-2)17(25)21-13/h9-11,13-14H,6-8H2,1-5H3,(H,18,24)(H,19,22)(H,20,23)(H,21,25)/t9-,10-,11-,13-,14-/m0/s1.
What are the key properties of (3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
(3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 354.45 g/mol, XLogP of -0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S)-3,6-bis[(2S)-butan-2-yl]-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 24853605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).