(6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone

C24H36N4O4 — CID 166627141

IUPAC(6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](C)CCNC(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C24H36N4O4/c1-16(2)12-20-24(32)28(14-19-8-6-5-7-9-19)15-22(30)25-11-10-17(3)13-21(29)26-18(4)23(31)27-20/h5-9,16-18,20H,10-15H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,20-/m0/s1
InChIKeyVLWUKBXKZGMTBP-BJLQDIEVSA-N
MW444.58 g/mol
LogP1.60
Rot. Bonds4

About (6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone

(6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 166627141) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is (6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone
PubChem CID166627141
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Name(6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](C)CCNC(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C24H36N4O4/c1-16(2)12-20-24(32)28(14-19-8-6-5-7-9-19)15-22(30)25-11-10-17(3)13-21(29)26-18(4)23(31)27-20/h5-9,16-18,20H,10-15H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,20-/m0/s1
InChIKeyVLWUKBXKZGMTBP-BJLQDIEVSA-N
XLogP1.60
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone?
The IUPAC name of (6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone (CID 166627141) is (6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone?
The canonical SMILES for (6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone is CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](C)CCNC(=O)CN(Cc2ccccc2)C1=O.
What is the InChIKey of (6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is VLWUKBXKZGMTBP-BJLQDIEVSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-16(2)12-20-24(32)28(14-19-8-6-5-7-9-19)15-22(30)25-11-10-17(3)13-21(29)26-18(4)23(31)27-20/h5-9,16-18,20H,10-15H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,20-/m0/s1.
What are the key properties of (6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone?
(6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 444.58 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 166627141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).