methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate

C50H70N4O11S2 — CID 160607713

About methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate

methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate (PubChem CID 160607713) has the molecular formula C50H70N4O11S2 and a molecular weight of 967.26 g/mol. Its IUPAC name is methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate
• PubChem CID: 160607713
• Molecular Formula: C50H70N4O11S2
• Molecular Weight: 967.26 g/mol
• Exact Mass: 966.45
• IUPAC Name: methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H](SCCCO)CN1C(=O)[C@@H](NC(=O)Cc1cccc(O)c1)C1CCCCC1.COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2
• InChI: InChI=1S/C25H36N2O6S.C25H34N2O5S/c1-33-25(32)21-15-20(34-12-6-11-28)16-27(21)24(31)23(18-8-3-2-4-9-18)26-22(30)14-17-7-5-10-19(29)13-17;1-31-25(30)21-15-20-16-27(21)24(29)23(18-8-3-2-4-9-18)26-22(28)14-17-7-5-10-19(13-17)32-11-6-12-33-20/h5,7,10,13,18,20-21,23,28-29H,2-4,6,8-9,11-12,14-16H2,1H3,(H,26,30);5,7,10,13,18,20-21,23H,2-4,6,8-9,11-12,14-16H2,1H3,(H,26,28)/t2*20-,21+,23+/m11/s1
• InChIKey: RFCFVTSYFSQSBX-OBVGLRGWSA-N
• XLogP: 5.21
• TPSA: 201.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.26
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate?

The IUPAC name of methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate (CID 160607713) is methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](SCCCO)CN1C(=O)[C@@H](NC(=O)Cc1cccc(O)c1)C1CCCCC1.COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2.

What is the InChIKey of methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate?

The InChIKey is RFCFVTSYFSQSBX-OBVGLRGWSA-N. The full InChI is InChI=1S/C25H36N2O6S.C25H34N2O5S/c1-33-25(32)21-15-20(34-12-6-11-28)16-27(21)24(31)23(18-8-3-2-4-9-18)26-22(30)14-17-7-5-10-19(29)13-17;1-31-25(30)21-15-20-16-27(21)24(29)23(18-8-3-2-4-9-18)26-22(28)14-17-7-5-10-19(13-17)32-11-6-12-33-20/h5,7,10,13,18,20-21,23,28-29H,2-4,6,8-9,11-12,14-16H2,1H3,(H,26,30);5,7,10,13,18,20-21,23H,2-4,6,8-9,11-12,14-16H2,1H3,(H,26,28)/t2*20-,21+,23+/m11/s1.

What are the key properties of methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate?

methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate has a molecular weight of 967.26 g/mol, XLogP of 5.21, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate;methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropylsulfanyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 160607713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).