(10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C33H49N7O5S — CID 166618111

IUPAC(10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCCOCC(=O)N1CCC(C(=O)N2CCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(C)C)c3nc(-c4ccccc4)nn3CC2)CC1
InChIInChI=1S/C33H49N7O5S/c1-5-45-22-28(42)38-17-13-25(14-18-38)33(44)39-16-9-12-27(41)34-26(15-21-46-4)32(43)35-29(23(2)3)31-36-30(37-40(31)20-19-39)24-10-7-6-8-11-24/h6-8,10-11,23,25-26,29H,5,9,12-22H2,1-4H3,(H,34,41)(H,35,43)/t26-,29+/m0/s1
InChIKeyLACFHUILNWUGCT-LITSAYRRSA-N
MW655.87 g/mol
LogP2.89
Rot. Bonds9

About (10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166618111) has the molecular formula C33H49N7O5S and a molecular weight of 655.87 g/mol. Its IUPAC name is (10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

Compound Name(10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID166618111
Molecular FormulaC33H49N7O5S
Molecular Weight655.87 g/mol
Exact Mass655.35
IUPAC Name(10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCCOCC(=O)N1CCC(C(=O)N2CCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(C)C)c3nc(-c4ccccc4)nn3CC2)CC1
InChIInChI=1S/C33H49N7O5S/c1-5-45-22-28(42)38-17-13-25(14-18-38)33(44)39-16-9-12-27(41)34-26(15-21-46-4)32(43)35-29(23(2)3)31-36-30(37-40(31)20-19-39)24-10-7-6-8-11-24/h6-8,10-11,23,25-26,29H,5,9,12-22H2,1-4H3,(H,34,41)(H,35,43)/t26-,29+/m0/s1
InChIKeyLACFHUILNWUGCT-LITSAYRRSA-N
XLogP2.89
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.87
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione 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

(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617914
(10S,13R)-4-(5-methylhex-4-enoyl)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617736
(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(E)-3-phenylprop-2-enoyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166614848
(10S,13R)-10-(2-methylsulfanylethyl)-4-[2-(4-methylsulfonylphenyl)acetyl]-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166615435
(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166619609
(10S,13R)-4-(2-amino-1,3-thiazole-5-carbonyl)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617063
(10S)-4-[(2S)-2-amino-3-phenylpropanoyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;hydrochloride
CID 171710167
(10S,13R)-10-(2-methylsulfanylethyl)-4-(1-oxo-2,3-dihydroindene-4-carbonyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166621870
(10S,13R)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166622956
4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide
CID 166614528
(10S,13R)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166616459
(10S,13R)-4-[2-methyl-2-(4-methylanilino)propanoyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166619086

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The IUPAC name of (10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166618111) is (10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.
What is the SMILES notation for (10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The canonical SMILES for (10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is CCOCC(=O)N1CCC(C(=O)N2CCCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(C)C)c3nc(-c4ccccc4)nn3CC2)CC1.
What is the InChIKey of (10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is LACFHUILNWUGCT-LITSAYRRSA-N. The full InChI is InChI=1S/C33H49N7O5S/c1-5-45-22-28(42)38-17-13-25(14-18-38)33(44)39-16-9-12-27(41)34-26(15-21-46-4)32(43)35-29(23(2)3)31-36-30(37-40(31)20-19-39)24-10-7-6-8-11-24/h6-8,10-11,23,25-26,29H,5,9,12-22H2,1-4H3,(H,34,41)(H,35,43)/t26-,29+/m0/s1.
What are the key properties of (10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
(10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 655.87 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R)-4-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166618111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).