(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

C30H41N7O5 — CID 135112687

IUPAC(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
SMILESCc1nccn1CC(=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/C30H41N7O5/c1-19(2)27-29(41)33-23(15-22-9-6-5-7-10-22)16-36(26(39)18-35-14-12-31-21(35)4)17-25(38)32-20(3)30(42)37-13-8-11-24(37)28(40)34-27/h5-7,9-10,12,14,19-20,23-24,27H,8,11,13,15-18H2,1-4H3,(H,32,38)(H,33,41)(H,34,40)/t20-,23-,24+,27-/m0/s1
InChIKeyAMCBIYXUUDLERP-BUQBWPEYSA-N
MW579.70 g/mol
LogP0.40
Rot. Bonds5

About (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

(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 (PubChem CID 135112687) has the molecular formula C30H41N7O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135112687
Molecular FormulaC30H41N7O5
Molecular Weight579.70 g/mol
Exact Mass579.32
IUPAC Name(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
SMILESCc1nccn1CC(=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/C30H41N7O5/c1-19(2)27-29(41)33-23(15-22-9-6-5-7-10-22)16-36(26(39)18-35-14-12-31-21(35)4)17-25(38)32-20(3)30(42)37-13-8-11-24(37)28(40)34-27/h5-7,9-10,12,14,19-20,23-24,27H,8,11,13,15-18H2,1-4H3,(H,32,38)(H,33,41)(H,34,40)/t20-,23-,24+,27-/m0/s1
InChIKeyAMCBIYXUUDLERP-BUQBWPEYSA-N
XLogP0.40
TPSA145.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 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

(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-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-(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-[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
(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-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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nccn1CC(=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-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?
The InChIKey is AMCBIYXUUDLERP-BUQBWPEYSA-N. The full InChI is InChI=1S/C30H41N7O5/c1-19(2)27-29(41)33-23(15-22-9-6-5-7-10-22)16-36(26(39)18-35-14-12-31-21(35)4)17-25(38)32-20(3)30(42)37-13-8-11-24(37)28(40)34-27/h5-7,9-10,12,14,19-20,23-24,27H,8,11,13,15-18H2,1-4H3,(H,32,38)(H,33,41)(H,34,40)/t20-,23-,24+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 579.70 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135112687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).