(11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione

C31H50N4O3 — CID 162671914

IUPAC(11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione
SMILESCC(C)CCN1CCCCN(CCCc2ccccc2)C(=O)CN2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C31H50N4O3/c1-24(2)16-21-34-18-9-8-17-33(19-10-14-26-12-6-5-7-13-26)29(36)23-35-20-11-15-28(35)30(37)32-27(31(34)38)22-25(3)4/h5-7,12-13,24-25,27-28H,8-11,14-23H2,1-4H3,(H,32,37)/t27-,28-/m0/s1
InChIKeyBHYJGGXSSMVDHN-NSOVKSMOSA-N
MW526.77 g/mol
LogP4.11
Rot. Bonds9

About (11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione

(11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione (PubChem CID 162671914) has the molecular formula C31H50N4O3 and a molecular weight of 526.77 g/mol. Its IUPAC name is (11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione.

Molecular Properties

Compound Name(11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione
PubChem CID162671914
Molecular FormulaC31H50N4O3
Molecular Weight526.77 g/mol
Exact Mass526.39
IUPAC Name(11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione
SMILESCC(C)CCN1CCCCN(CCCc2ccccc2)C(=O)CN2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C31H50N4O3/c1-24(2)16-21-34-18-9-8-17-33(19-10-14-26-12-6-5-7-13-26)29(36)23-35-20-11-15-28(35)30(37)32-27(31(34)38)22-25(3)4/h5-7,12-13,24-25,27-28H,8-11,14-23H2,1-4H3,(H,32,37)/t27-,28-/m0/s1
InChIKeyBHYJGGXSSMVDHN-NSOVKSMOSA-N
XLogP4.11
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.77
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione?
The IUPAC name of (11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione (CID 162671914) is (11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione.
What is the SMILES notation for (11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione?
The canonical SMILES for (11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione is CC(C)CCN1CCCCN(CCCc2ccccc2)C(=O)CN2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C1=O.
What is the InChIKey of (11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione?
The InChIKey is BHYJGGXSSMVDHN-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H50N4O3/c1-24(2)16-21-34-18-9-8-17-33(19-10-14-26-12-6-5-7-13-26)29(36)23-35-20-11-15-28(35)30(37)32-27(31(34)38)22-25(3)4/h5-7,12-13,24-25,27-28H,8-11,14-23H2,1-4H3,(H,32,37)/t27-,28-/m0/s1.
What are the key properties of (11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione?
(11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione has a molecular weight of 526.77 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S)-9-(3-methylbutyl)-11-(2-methylpropyl)-4-(3-phenylpropyl)-1,4,9,12-tetrazabicyclo[12.3.0]heptadecane-3,10,13-trione is sourced from PubChem (CID 162671914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).