(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

C33H46N10O3S — CID 166619609

IUPAC(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
SMILESCSCC[C@@H]1NC(=O)CCCN(C(=O)CN2CCN(c3ncccn3)CC2)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O
InChIInChI=1S/C33H46N10O3S/c1-24(2)29-31-38-30(25-9-5-4-6-10-25)39-43(31)21-20-41(15-7-11-27(44)36-26(12-22-47-3)32(46)37-29)28(45)23-40-16-18-42(19-17-40)33-34-13-8-14-35-33/h4-6,8-10,13-14,24,26,29H,7,11-12,15-23H2,1-3H3,(H,36,44)(H,37,46)/t26-,29+/m0/s1
InChIKeyNTKRAHKJAMBQPL-LITSAYRRSA-N
MW662.87 g/mol
LogP2.23
Rot. Bonds8

About (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

(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 (PubChem CID 166619609) has the molecular formula C33H46N10O3S and a molecular weight of 662.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166619609
Molecular FormulaC33H46N10O3S
Molecular Weight662.87 g/mol
Exact Mass662.35
IUPAC Name(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
SMILESCSCC[C@@H]1NC(=O)CCCN(C(=O)CN2CCN(c3ncccn3)CC2)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O
InChIInChI=1S/C33H46N10O3S/c1-24(2)29-31-38-30(25-9-5-4-6-10-25)39-43(31)21-20-41(15-7-11-27(44)36-26(12-22-47-3)32(46)37-29)28(45)23-40-16-18-42(19-17-40)33-34-13-8-14-35-33/h4-6,8-10,13-14,24,26,29H,7,11-12,15-23H2,1-3H3,(H,36,44)(H,37,46)/t26-,29+/m0/s1
InChIKeyNTKRAHKJAMBQPL-LITSAYRRSA-N
XLogP2.23
TPSA141.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (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 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)-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
(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)-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)-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-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,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)-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-[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
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)-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
(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166613001
(10S,13R)-4-(2-methyl-1-benzofuran-7-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 166617351

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@@H]1NC(=O)CCCN(C(=O)CN2CCN(c3ncccn3)CC2)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O.
What is the InChIKey of (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?
The InChIKey is NTKRAHKJAMBQPL-LITSAYRRSA-N. The full InChI is InChI=1S/C33H46N10O3S/c1-24(2)29-31-38-30(25-9-5-4-6-10-25)39-43(31)21-20-41(15-7-11-27(44)36-26(12-22-47-3)32(46)37-29)28(45)23-40-16-18-42(19-17-40)33-34-13-8-14-35-33/h4-6,8-10,13-14,24,26,29H,7,11-12,15-23H2,1-3H3,(H,36,44)(H,37,46)/t26-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 662.87 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166619609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).