(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C30H50N4O6 — CID 56675096

IUPAC(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)C(C)(C)C)NC1=O
InChIInChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19-,21-,22-,23+,25-/m0/s1
InChIKeyMUZSIPXZOGAVSZ-LPXUDWAYSA-N
MW562.75 g/mol
LogP2.82
Rot. Bonds11

About (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 56675096) has the molecular formula C30H50N4O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
PubChem CID56675096
Molecular FormulaC30H50N4O6
Molecular Weight562.75 g/mol
Exact Mass562.37
IUPAC Name(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)C(C)(C)C)NC1=O
InChIInChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19-,21-,22-,23+,25-/m0/s1
InChIKeyMUZSIPXZOGAVSZ-LPXUDWAYSA-N
XLogP2.82
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.75
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 56675096) is (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)C(C)(C)C)NC1=O.
What is the InChIKey of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The InChIKey is MUZSIPXZOGAVSZ-LPXUDWAYSA-N. The full InChI is InChI=1S/C30H50N4O6/c1-7-19(3)25-29(40)34-17-13-12-16-23(34)28(39)31-21(15-11-9-10-14-20(35)8-2)26(37)32-22(27(38)33-25)18-24(36)30(4,5)6/h19,21-23,25H,7-18H2,1-6H3,(H,31,39)(H,32,37)(H,33,38)/t19-,21-,22-,23+,25-/m0/s1.
What are the key properties of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 562.75 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(3,3-dimethyl-2-oxobutyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 56675096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).