(3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C34H35N5O5 — CID 44583376

IUPAC(3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESO=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/C34H35N5O5/c40-24-11-6-10-22(16-24)18-29-34(44)39-15-7-14-30(39)33(43)37-27(17-21-8-2-1-3-9-21)31(41)36-28(32(42)38-29)19-23-20-35-26-13-5-4-12-25(23)26/h1-6,8-13,16,20,27-30,35,40H,7,14-15,17-19H2,(H,36,41)(H,37,43)(H,38,42)/t27-,28+,29-,30+/m0/s1
InChIKeyNMGCCCXRAFVYBR-RRGQHJHPSA-N
MW593.68 g/mol
LogP2.36
Rot. Bonds6

About (3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 44583376) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is (3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID44583376
Molecular FormulaC34H35N5O5
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Name(3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESO=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/C34H35N5O5/c40-24-11-6-10-22(16-24)18-29-34(44)39-15-7-14-30(39)33(43)37-27(17-21-8-2-1-3-9-21)31(41)36-28(32(42)38-29)19-23-20-35-26-13-5-4-12-25(23)26/h1-6,8-13,16,20,27-30,35,40H,7,14-15,17-19H2,(H,36,41)(H,37,43)(H,38,42)/t27-,28+,29-,30+/m0/s1
InChIKeyNMGCCCXRAFVYBR-RRGQHJHPSA-N
XLogP2.36
TPSA143.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 44583376) is (3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1.
What is the InChIKey of (3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is NMGCCCXRAFVYBR-RRGQHJHPSA-N. The full InChI is InChI=1S/C34H35N5O5/c40-24-11-6-10-22(16-24)18-29-34(44)39-15-7-14-30(39)33(43)37-27(17-21-8-2-1-3-9-21)31(41)36-28(32(42)38-29)19-23-20-35-26-13-5-4-12-25(23)26/h1-6,8-13,16,20,27-30,35,40H,7,14-15,17-19H2,(H,36,41)(H,37,43)(H,38,42)/t27-,28+,29-,30+/m0/s1.
What are the key properties of (3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 593.68 g/mol, XLogP of 2.36, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R)-9-benzyl-3-[(3-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 44583376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).