(3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C33H41ClN4O6 — CID 44563453

IUPAC(3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESC[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C33H41ClN4O6/c1-21(39)29(40)13-7-3-6-11-25-30(41)36-26(19-23-14-16-24(34)17-15-23)31(42)37-27(20-22-9-4-2-5-10-22)33(44)38-18-8-12-28(38)32(43)35-25/h2,4-5,9-10,14-17,21,25-28,39H,3,6-8,11-13,18-20H2,1H3,(H,35,43)(H,36,41)(H,37,42)/t21-,25-,26-,27-,28+/m0/s1
InChIKeyHYSUEGDXQXVCSC-BXKOSDMPSA-N
MW625.17 g/mol
LogP2.48
Rot. Bonds11

About (3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 44563453) has the molecular formula C33H41ClN4O6 and a molecular weight of 625.17 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID44563453
Molecular FormulaC33H41ClN4O6
Molecular Weight625.17 g/mol
Exact Mass624.27
IUPAC Name(3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESC[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C33H41ClN4O6/c1-21(39)29(40)13-7-3-6-11-25-30(41)36-26(19-23-14-16-24(34)17-15-23)31(42)37-27(20-22-9-4-2-5-10-22)33(44)38-18-8-12-28(38)32(43)35-25/h2,4-5,9-10,14-17,21,25-28,39H,3,6-8,11-13,18-20H2,1H3,(H,35,43)(H,36,41)(H,37,42)/t21-,25-,26-,27-,28+/m0/s1
InChIKeyHYSUEGDXQXVCSC-BXKOSDMPSA-N
XLogP2.48
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.17
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-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

AS1387392
CID 44563351
CID 10209646
CID 10209646
(S)-1-((R)-2-Cyclohexyl-2-hydroxy-acetyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44393000
(3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 44563393
(3S,9S,12R)-3-Benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 10392191
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(2-hydroxycyclohexyl)propanamide
CID 56663273
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(4-hydroxybutan-2-yl)propanamide
CID 56670128
FR235222
CID 11731378
Koshidacin B
CID 168276739
(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 44563392
(3S,9S,14aR)-9-benzyl-3-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-tetradecahydropyrrolo[1,2-a][,,,]cyclododecane-1,4,7,10-tetrone
CID 11964530
(3S,9S,12S)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 12165016

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 44563453) is (3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O.
What is the InChIKey of (3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is HYSUEGDXQXVCSC-BXKOSDMPSA-N. The full InChI is InChI=1S/C33H41ClN4O6/c1-21(39)29(40)13-7-3-6-11-25-30(41)36-26(19-23-14-16-24(34)17-15-23)31(42)37-27(20-22-9-4-2-5-10-22)33(44)38-18-8-12-28(38)32(43)35-25/h2,4-5,9-10,14-17,21,25-28,39H,3,6-8,11-13,18-20H2,1H3,(H,35,43)(H,36,41)(H,37,42)/t21-,25-,26-,27-,28+/m0/s1.
What are the key properties of (3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 625.17 g/mol, XLogP of 2.48, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 44563453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).