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

C36H62N4O6 — CID 56668202

IUPAC(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(2-oxododecyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCCCCCCCCCC(=O)C[C@@H]1NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C36H62N4O6/c1-5-8-9-10-11-12-13-15-21-28(42)25-30-34(44)39-32(26(4)6-2)36(46)40-24-19-18-23-31(40)35(45)37-29(33(43)38-30)22-17-14-16-20-27(41)7-3/h26,29-32H,5-25H2,1-4H3,(H,37,45)(H,38,43)(H,39,44)/t26-,29-,30-,31+,32-/m0/s1
InChIKeyRNCSZGBXJLKGAX-CJZCYUFNSA-N
MW646.91 g/mol
LogP5.30
Rot. Bonds20

About (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(2-oxododecyl)-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-(2-oxododecyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 56668202) has the molecular formula C36H62N4O6 and a molecular weight of 646.91 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(2-oxododecyl)-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-(2-oxododecyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
PubChem CID56668202
Molecular FormulaC36H62N4O6
Molecular Weight646.91 g/mol
Exact Mass646.47
IUPAC Name(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(2-oxododecyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCCCCCCCCCC(=O)C[C@@H]1NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C36H62N4O6/c1-5-8-9-10-11-12-13-15-21-28(42)25-30-34(44)39-32(26(4)6-2)36(46)40-24-19-18-23-31(40)35(45)37-29(33(43)38-30)22-17-14-16-20-27(41)7-3/h26,29-32H,5-25H2,1-4H3,(H,37,45)(H,38,43)(H,39,44)/t26-,29-,30-,31+,32-/m0/s1
InChIKeyRNCSZGBXJLKGAX-CJZCYUFNSA-N
XLogP5.30
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 55.30
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-(2-oxododecyl)-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-(2-oxododecyl)-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-(2-oxododecyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 56668202) is (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(2-oxododecyl)-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-(2-oxododecyl)-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-(2-oxododecyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCCCCCCCCCC(=O)C[C@@H]1NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O.
What is the InChIKey of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(2-oxododecyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The InChIKey is RNCSZGBXJLKGAX-CJZCYUFNSA-N. The full InChI is InChI=1S/C36H62N4O6/c1-5-8-9-10-11-12-13-15-21-28(42)25-30-34(44)39-32(26(4)6-2)36(46)40-24-19-18-23-31(40)35(45)37-29(33(43)38-30)22-17-14-16-20-27(41)7-3/h26,29-32H,5-25H2,1-4H3,(H,37,45)(H,38,43)(H,39,44)/t26-,29-,30-,31+,32-/m0/s1.
What are the key properties of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(2-oxododecyl)-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-(2-oxododecyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 646.91 g/mol, XLogP of 5.30, 20 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-(2-oxododecyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 56668202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).