methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate

C23H26N2O4S2 — CID 1417422

About methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate

methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate (PubChem CID 1417422) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
• PubChem CID: 1417422
• Molecular Formula: C23H26N2O4S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.13
• IUPAC Name: methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
• SMILES: COC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)C[C@H](C(C)C)OC3
• InChI: InChI=1S/C23H26N2O4S2/c1-12(2)17-10-16-18(11-29-17)31-20-19(16)21(26)25(15-8-6-13(3)7-9-15)23(24-20)30-14(4)22(27)28-5/h6-9,12,14,17H,10-11H2,1-5H3/t14-,17+/m0/s1
• InChIKey: PZVAEYGOULCYKH-WMLDXEAASA-N
• XLogP: 4.51
• TPSA: 70.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate?

The IUPAC name of methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate (CID 1417422) is methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate is COC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)C[C@H](C(C)C)OC3.

What is the InChIKey of methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate?

The InChIKey is PZVAEYGOULCYKH-WMLDXEAASA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-12(2)17-10-16-18(11-29-17)31-20-19(16)21(26)25(15-8-6-13(3)7-9-15)23(24-20)30-14(4)22(27)28-5/h6-9,12,14,17H,10-11H2,1-5H3/t14-,17+/m0/s1.

What are the key properties of methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate?

methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate has a molecular weight of 458.61 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate is sourced from PubChem (CID 1417422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).