2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

C33H32N4OS3 — CID 98692762

IUPAC2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CSc1nc(N)c2c3c(sc2n1)[C@@H](c1ccccc1)S[C@@H](c1ccccc1)C3
InChIInChI=1S/C33H32N4OS3/c1-21(17-18-22-11-5-2-6-12-22)35-27(38)20-39-33-36-31(34)28-25-19-26(23-13-7-3-8-14-23)40-29(24-15-9-4-10-16-24)30(25)41-32(28)37-33/h2-16,21,26,29H,17-20H2,1H3,(H,35,38)(H2,34,36,37)/t21-,26-,29-/m1/s1
InChIKeyKPRBOSJQVFJSIB-KFACBJOOSA-N
MW596.85 g/mol
LogP7.62
Rot. Bonds9

About 2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide

2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 98692762) has the molecular formula C33H32N4OS3 and a molecular weight of 596.85 g/mol. Its IUPAC name is 2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID98692762
Molecular FormulaC33H32N4OS3
Molecular Weight596.85 g/mol
Exact Mass596.17
IUPAC Name2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CSc1nc(N)c2c3c(sc2n1)[C@@H](c1ccccc1)S[C@@H](c1ccccc1)C3
InChIInChI=1S/C33H32N4OS3/c1-21(17-18-22-11-5-2-6-12-22)35-27(38)20-39-33-36-31(34)28-25-19-26(23-13-7-3-8-14-23)40-29(24-15-9-4-10-16-24)30(25)41-32(28)37-33/h2-16,21,26,29H,17-20H2,1H3,(H,35,38)(H2,34,36,37)/t21-,26-,29-/m1/s1
InChIKeyKPRBOSJQVFJSIB-KFACBJOOSA-N
XLogP7.62
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide 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

2-[[(10S,12S)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2065257
2-[[(10S,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 98370288
2-[(3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 4918323
2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide
CID 1305765
2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 25357336
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3486879
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2339861
2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 3799730
2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone
CID 1281778
2-[[5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 25361105
N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809706
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7426941

Frequently Asked Questions

What is the IUPAC name of 2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 98692762) is 2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is C[C@H](CCc1ccccc1)NC(=O)CSc1nc(N)c2c3c(sc2n1)[C@@H](c1ccccc1)S[C@@H](c1ccccc1)C3.
What is the InChIKey of 2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is KPRBOSJQVFJSIB-KFACBJOOSA-N. The full InChI is InChI=1S/C33H32N4OS3/c1-21(17-18-22-11-5-2-6-12-22)35-27(38)20-39-33-36-31(34)28-25-19-26(23-13-7-3-8-14-23)40-29(24-15-9-4-10-16-24)30(25)41-32(28)37-33/h2-16,21,26,29H,17-20H2,1H3,(H,35,38)(H2,34,36,37)/t21-,26-,29-/m1/s1.
What are the key properties of 2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 596.85 g/mol, XLogP of 7.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(10R,12R)-3-amino-10,12-diphenyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 98692762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).