(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

C37H48N6O5 — CID 135120919

IUPAC(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
SMILESCc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CC(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C37H48N6O5/c1-21(2)33-36(47)40-27(17-26-11-8-7-9-12-26)19-42(31(45)18-28-24(5)39-34-23(4)15-14-22(3)32(28)34)20-30(44)38-25(6)37(48)43-16-10-13-29(43)35(46)41-33/h7-9,11-12,14-15,21,25,27,29,33,39H,10,13,16-20H2,1-6H3,(H,38,44)(H,40,47)(H,41,46)/t25-,27-,29+,33-/m0/s1
InChIKeyRVITVRQBYGKWAA-UTIWSPQHSA-N
MW656.83 g/mol
LogP2.84
Rot. Bonds5

About (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (PubChem CID 135120919) has the molecular formula C37H48N6O5 and a molecular weight of 656.83 g/mol. Its IUPAC name is (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.

Molecular Properties

Compound Name(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
PubChem CID135120919
Molecular FormulaC37H48N6O5
Molecular Weight656.83 g/mol
Exact Mass656.37
IUPAC Name(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
SMILESCc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CC(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C37H48N6O5/c1-21(2)33-36(47)40-27(17-26-11-8-7-9-12-26)19-42(31(45)18-28-24(5)39-34-23(4)15-14-22(3)32(28)34)20-30(44)38-25(6)37(48)43-16-10-13-29(43)35(46)41-33/h7-9,11-12,14-15,21,25,27,29,33,39H,10,13,16-20H2,1-6H3,(H,38,44)(H,40,47)(H,41,46)/t25-,27-,29+,33-/m0/s1
InChIKeyRVITVRQBYGKWAA-UTIWSPQHSA-N
XLogP2.84
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.83
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone with MolForge

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Related Compounds

(3S,9S,12S,15R)-9-benzyl-3-methyl-7-[2-(2-methylimidazol-1-yl)acetyl]-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135112687
(3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135119016
(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-(pyridine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135091715
(3S,9S,12S,15R)-9-benzyl-7-(2-benzylsulfonylbenzoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135102408
(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-(pyridine-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135116865
(3S,9S,12S,15R)-9-benzyl-7-[3-(dimethylamino)benzoyl]-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135110543
(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[4-(trifluoromethyl)benzoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135090047
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(2-pyridin-2-ylacetyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135098798
(3S,6S,9S,15R)-15-benzyl-13-(3-hydroxypropanoyl)-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135114928
(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
CID 162853382
2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
CID 10417701

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The IUPAC name of (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (CID 135120919) is (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.
What is the SMILES notation for (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The canonical SMILES for (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CC(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C1.
What is the InChIKey of (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The InChIKey is RVITVRQBYGKWAA-UTIWSPQHSA-N. The full InChI is InChI=1S/C37H48N6O5/c1-21(2)33-36(47)40-27(17-26-11-8-7-9-12-26)19-42(31(45)18-28-24(5)39-34-23(4)15-14-22(3)32(28)34)20-30(44)38-25(6)37(48)43-16-10-13-29(43)35(46)41-33/h7-9,11-12,14-15,21,25,27,29,33,39H,10,13,16-20H2,1-6H3,(H,38,44)(H,40,47)(H,41,46)/t25-,27-,29+,33-/m0/s1.
What are the key properties of (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone has a molecular weight of 656.83 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 135120919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).