(6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone

C27H38N8O4 — CID 131950324

IUPAC(6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone
SMILESCC(C)[C@H]1NC(=O)CCc2cn(nn2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](CN2C)NC1=O
InChIInChI=1S/C27H38N8O4/c1-17(2)24-27(39)29-20-14-22(34(3)15-20)26(38)30-21(13-18-7-5-4-6-8-18)25(37)28-11-12-35-16-19(32-33-35)9-10-23(36)31-24/h4-8,16-17,20-22,24H,9-15H2,1-3H3,(H,28,37)(H,29,39)(H,30,38)(H,31,36)/t20-,21-,22-,24+/m0/s1
InChIKeyOHNWDSNGYOVGEC-GRSYGWAWSA-N
MW538.65 g/mol
LogP-0.60
Rot. Bonds3

About (6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone

(6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone (PubChem CID 131950324) has the molecular formula C27H38N8O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is (6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone.

Molecular Properties

Compound Name(6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone
PubChem CID131950324
Molecular FormulaC27H38N8O4
Molecular Weight538.65 g/mol
Exact Mass538.30
IUPAC Name(6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone
SMILESCC(C)[C@H]1NC(=O)CCc2cn(nn2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](CN2C)NC1=O
InChIInChI=1S/C27H38N8O4/c1-17(2)24-27(39)29-20-14-22(34(3)15-20)26(38)30-21(13-18-7-5-4-6-8-18)25(37)28-11-12-35-16-19(32-33-35)9-10-23(36)31-24/h4-8,16-17,20-22,24H,9-15H2,1-3H3,(H,28,37)(H,29,39)(H,30,38)(H,31,36)/t20-,21-,22-,24+/m0/s1
InChIKeyOHNWDSNGYOVGEC-GRSYGWAWSA-N
XLogP-0.60
TPSA150.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione
CID 131902764
(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131911582
(1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone
CID 131913045
(10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone
CID 131927099
(7R,10S,13S,16S)-16-benzyl-10-ethyl-13-[(1R)-1-hydroxyethyl]-7-(2-methylpropyl)-1,6,9,12,15,18,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-5,8,11,14,17-pentone
CID 131937677
(1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone
CID 131899006
(14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone
CID 135088687
(16S,19R)-16-benzyl-19-propan-2-yl-11-(pyrimidine-5-carbonyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
CID 131928036
(2S,5S,8S,11R)-11-benzyl-4-[3-(2-oxopiperidin-1-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131897701
(2S,5S,8S,11R)-11-benzyl-4-methylsulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131931985
(16S,19R)-16-benzyl-11-(6-oxo-1H-pyrazine-2-carbonyl)-19-propan-2-yl-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
CID 131947866
(16S,19R)-16-benzyl-19-propan-2-yl-11-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
CID 131918041

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone?
The IUPAC name of (6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone (CID 131950324) is (6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone.
What is the SMILES notation for (6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone?
The canonical SMILES for (6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone is CC(C)[C@H]1NC(=O)CCc2cn(nn2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](CN2C)NC1=O.
What is the InChIKey of (6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone?
The InChIKey is OHNWDSNGYOVGEC-GRSYGWAWSA-N. The full InChI is InChI=1S/C27H38N8O4/c1-17(2)24-27(39)29-20-14-22(34(3)15-20)26(38)30-21(13-18-7-5-4-6-8-18)25(37)28-11-12-35-16-19(32-33-35)9-10-23(36)31-24/h4-8,16-17,20-22,24H,9-15H2,1-3H3,(H,28,37)(H,29,39)(H,30,38)(H,31,36)/t20-,21-,22-,24+/m0/s1.
What are the key properties of (6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone?
(6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone has a molecular weight of 538.65 g/mol, XLogP of -0.60, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone is sourced from PubChem (CID 131950324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).