(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C67H90N8O13 — CID 162100176

About (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 162100176) has the molecular formula C67H90N8O13 and a molecular weight of 1215.50 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 162100176
• Molecular Formula: C67H90N8O13
• Molecular Weight: 1215.50 g/mol
• Exact Mass: 1214.66
• IUPAC Name: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(C)[C@@H]1CC(=O)C/C=C/c2cnc3ccc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3ncc(/C=C/CC(=O)OC(C)(C)C)cc3c2)N1
• InChI: InChI=1S/C38H54N4O8.C29H36N4O5/c1-23(2)29(21-33(44)50-38(8,9)10)34(45)40-24(3)35(46)42-18-12-14-31(41-42)36(47)48-25(4)27-16-17-30-28(20-27)19-26(22-39-30)13-11-15-32(43)49-37(5,6)7;1-17(2)24-15-23(34)8-5-7-20-13-22-14-21(10-11-25(22)30-16-20)19(4)38-29(37)26-9-6-12-33(32-26)28(36)18(3)31-27(24)35/h11,13,16-17,19-20,22-25,29,31,41H,12,14-15,18,21H2,1-10H3,(H,40,45);5,7,10-11,13-14,16-19,24,26,32H,6,8-9,12,15H2,1-4H3,(H,31,35)/b13-11+;7-5+/t24-,25+,29-,31-;18-,19+,24-,26-/m00/s1
• InChIKey: ZETUVGUFUVTCNA-SKYKDSILSA-N
• XLogP: 9.08
• TPSA: 270.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.50
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 162100176) is (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)[C@@H]1CC(=O)C/C=C/c2cnc3ccc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O[C@H](C)c2ccc3ncc(/C=C/CC(=O)OC(C)(C)C)cc3c2)N1.

What is the InChIKey of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is ZETUVGUFUVTCNA-SKYKDSILSA-N. The full InChI is InChI=1S/C38H54N4O8.C29H36N4O5/c1-23(2)29(21-33(44)50-38(8,9)10)34(45)40-24(3)35(46)42-18-12-14-31(41-42)36(47)48-25(4)27-16-17-30-28(20-27)19-26(22-39-30)13-11-15-32(43)49-37(5,6)7;1-17(2)24-15-23(34)8-5-7-20-13-22-14-21(10-11-25(22)30-16-20)19(4)38-29(37)26-9-6-12-33(32-26)28(36)18(3)31-27(24)35/h11,13,16-17,19-20,22-25,29,31,41H,12,14-15,18,21H2,1-10H3,(H,40,45);5,7,10-11,13-14,16-19,24,26,32H,6,8-9,12,15H2,1-4H3,(H,31,35)/b13-11+;7-5+/t24-,25+,29-,31-;18-,19+,24-,26-/m00/s1.

What are the key properties of (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 1215.50 g/mol, XLogP of 9.08, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,22,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;[(1R)-1-[3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]quinolin-6-yl]ethyl] (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 162100176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).