(2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid

C61H86N4O13 — CID 160580335

About (2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid

(2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 160580335) has the molecular formula C61H86N4O13 and a molecular weight of 1083.37 g/mol. Its IUPAC name is (2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 160580335
• Molecular Formula: C61H86N4O13
• Molecular Weight: 1083.37 g/mol
• Exact Mass: 1082.62
• IUPAC Name: (2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid
• SMILES: CCCCCCCc1ccc(C(=O)C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)O)Cc3ccc(OCCNC(=O)OC(C)(C)C)c(c3)-c3cc2ccc3OCCC)c(C)c1
• InChI: InChI=1S/C61H86N4O13/c1-13-15-16-17-18-19-41-20-23-45(38(3)31-41)49(66)37-44(26-27-62-58(73)77-60(6,7)8)56(70)65(12)54-43-22-25-53(75-29-14-2)47(36-43)46-34-42(21-24-52(46)76-30-28-63-59(74)78-61(9,10)11)35-48(50(67)33-40(5)57(71)72)64-55(69)39(4)32-51(54)68/h20-25,31,34,36,39-40,44,48,54H,13-19,26-30,32-33,35,37H2,1-12H3,(H,62,73)(H,63,74)(H,64,69)(H,71,72)/t39-,40-,44-,48+,54+/m1/s1
• InChIKey: OZHDNNCONIKKRJ-NLEWZJSLSA-N
• XLogP: 10.49
• TPSA: 233.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.37
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid (CID 160580335) is (2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for (2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for (2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid is CCCCCCCc1ccc(C(=O)C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)O)Cc3ccc(OCCNC(=O)OC(C)(C)C)c(c3)-c3cc2ccc3OCCC)c(C)c1.

What is the InChIKey of (2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is OZHDNNCONIKKRJ-NLEWZJSLSA-N. The full InChI is InChI=1S/C61H86N4O13/c1-13-15-16-17-18-19-41-20-23-45(38(3)31-41)49(66)37-44(26-27-62-58(73)77-60(6,7)8)56(70)65(12)54-43-22-25-53(75-29-14-2)47(36-43)46-34-42(21-24-52(46)76-30-28-63-59(74)78-61(9,10)11)35-48(50(67)33-40(5)57(71)72)64-55(69)39(4)32-51(54)68/h20-25,31,34,36,39-40,44,48,54H,13-19,26-30,32-33,35,37H2,1-12H3,(H,62,73)(H,63,74)(H,64,69)(H,71,72)/t39-,40-,44-,48+,54+/m1/s1.

What are the key properties of (2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid?

(2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 1083.37 g/mol, XLogP of 10.49, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 160580335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).