methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate

C52H74N4O15 — CID 162161743

About methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-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-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate (PubChem CID 162161743) has the molecular formula C52H74N4O15 and a molecular weight of 995.18 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate
• PubChem CID: 162161743
• Molecular Formula: C52H74N4O15
• Molecular Weight: 995.18 g/mol
• Exact Mass: 994.52
• IUPAC Name: methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H](OCCCO)CN1C(=O)[C@@H](NC(=O)Cc1cc(O)cc(OC)c1)C1CCCCC1.COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cc(OC)cc(c1)OCCCO2
• InChI: InChI=1S/C26H38N2O8.C26H36N2O7/c1-34-20-12-17(11-19(30)14-20)13-23(31)27-24(18-7-4-3-5-8-18)25(32)28-16-21(36-10-6-9-29)15-22(28)26(33)35-2;1-32-19-11-17-12-20(14-19)34-9-6-10-35-21-15-22(26(31)33-2)28(16-21)25(30)24(27-23(29)13-17)18-7-4-3-5-8-18/h11-12,14,18,21-22,24,29-30H,3-10,13,15-16H2,1-2H3,(H,27,31);11-12,14,18,21-22,24H,3-10,13,15-16H2,1-2H3,(H,27,29)/t2*21-,22+,24+/m11/s1
• InChIKey: ZMOPRFGJDHPASA-UVXHDTAFSA-N
• XLogP: 3.79
• TPSA: 238.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.18
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate (CID 162161743) is methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate is COC(=O)[C@@H]1C[C@@H](OCCCO)CN1C(=O)[C@@H](NC(=O)Cc1cc(O)cc(OC)c1)C1CCCCC1.COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cc(OC)cc(c1)OCCCO2.

What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate?

The InChIKey is ZMOPRFGJDHPASA-UVXHDTAFSA-N. The full InChI is InChI=1S/C26H38N2O8.C26H36N2O7/c1-34-20-12-17(11-19(30)14-20)13-23(31)27-24(18-7-4-3-5-8-18)25(32)28-16-21(36-10-6-9-29)15-22(28)26(33)35-2;1-32-19-11-17-12-20(14-19)34-9-6-10-35-21-15-22(26(31)33-2)28(16-21)25(30)24(27-23(29)13-17)18-7-4-3-5-8-18/h11-12,14,18,21-22,24,29-30H,3-10,13,15-16H2,1-2H3,(H,27,31);11-12,14,18,21-22,24H,3-10,13,15-16H2,1-2H3,(H,27,29)/t2*21-,22+,24+/m11/s1.

What are the key properties of methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-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-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate has a molecular weight of 995.18 g/mol, XLogP of 3.79, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(3-hydroxy-5-methoxyphenyl)acetyl]amino]acetyl]-4-(3-hydroxypropoxy)pyrrolidine-2-carboxylate;methyl (7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxylate is sourced from PubChem (CID 162161743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).