(16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone

C32H37N5O4 — CID 177390601

IUPAC(16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone
SMILESCC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)c2cccc(c2)Nc2cccc(c2)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C32H37N5O4/c1-20(2)15-27-31(40)34-21(3)29(38)33-19-23-11-7-13-25(16-23)35-26-14-8-12-24(18-26)30(39)36-28(32(41)37-27)17-22-9-5-4-6-10-22/h4-14,16,18,20-21,27-28,35H,15,17,19H2,1-3H3,(H,33,38)(H,34,40)(H,36,39)(H,37,41)/t21-,27?,28?/m0/s1
InChIKeyYYHNODIYLFFXPN-KXJCJMOQSA-N
MW555.68 g/mol
LogP3.44
Rot. Bonds4

About (16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone

(16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone (PubChem CID 177390601) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is (16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone.

Molecular Properties

Compound Name(16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone
PubChem CID177390601
Molecular FormulaC32H37N5O4
Molecular Weight555.68 g/mol
Exact Mass555.28
IUPAC Name(16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone
SMILESCC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)c2cccc(c2)Nc2cccc(c2)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C32H37N5O4/c1-20(2)15-27-31(40)34-21(3)29(38)33-19-23-11-7-13-25(16-23)35-26-14-8-12-24(18-26)30(39)36-28(32(41)37-27)17-22-9-5-4-6-10-22/h4-14,16,18,20-21,27-28,35H,15,17,19H2,1-3H3,(H,33,38)(H,34,40)(H,36,39)(H,37,41)/t21-,27?,28?/m0/s1
InChIKeyYYHNODIYLFFXPN-KXJCJMOQSA-N
XLogP3.44
TPSA128.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone?
The IUPAC name of (16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone (CID 177390601) is (16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone.
What is the SMILES notation for (16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone?
The canonical SMILES for (16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone is CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)c2cccc(c2)Nc2cccc(c2)CNC(=O)[C@H](C)NC1=O.
What is the InChIKey of (16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone?
The InChIKey is YYHNODIYLFFXPN-KXJCJMOQSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-20(2)15-27-31(40)34-21(3)29(38)33-19-23-11-7-13-25(16-23)35-26-14-8-12-24(18-26)30(39)36-28(32(41)37-27)17-22-9-5-4-6-10-22/h4-14,16,18,20-21,27-28,35H,15,17,19H2,1-3H3,(H,33,38)(H,34,40)(H,36,39)(H,37,41)/t21-,27?,28?/m0/s1.
What are the key properties of (16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone?
(16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone has a molecular weight of 555.68 g/mol, XLogP of 3.44, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-10-benzyl-16-methyl-13-(2-methylpropyl)-2,9,12,15,18-pentazatricyclo[18.3.1.13,7]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-8,11,14,17-tetrone is sourced from PubChem (CID 177390601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).