(2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate

C81H101Cl3N10O11 — CID 159514081

About (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate

(2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate (PubChem CID 159514081) has the molecular formula C81H101Cl3N10O11 and a molecular weight of 1497.12 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate
• PubChem CID: 159514081
• Molecular Formula: C81H101Cl3N10O11
• Molecular Weight: 1497.12 g/mol
• Exact Mass: 1494.67
• IUPAC Name: (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate
• SMILES: CC(C)[C@@H]1CC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2ccccc2)NC1=O.CC(C)[C@H](CC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C44H56Cl3N5O7.C37H45N5O4/c1-27(2)32(38(54)50-36(24-29-13-10-9-11-14-29)39(55)52-22-12-15-34(51-52)40(56)58-26-44(45,46)47)25-37(53)43(7,8)21-20-30-16-17-31-18-19-33(49-35(31)23-30)28(3)48-41(57)59-42(4,5)6;1-23(2)28-22-33(43)37(4,5)18-17-26-13-14-27-15-16-29(39-31(27)20-26)24(3)38-35(45)30-12-9-19-42(41-30)36(46)32(40-34(28)44)21-25-10-7-6-8-11-25/h9-11,13-14,16-21,23,27-28,32,34,36,51H,12,15,22,24-26H2,1-8H3,(H,48,57)(H,50,54);6-8,10-11,13-18,20,23-24,28,30,32,41H,9,12,19,21-22H2,1-5H3,(H,38,45)(H,40,44)/b21-20+;18-17+/t28-,32+,34+,36+;24-,28+,30+,32+/m11/s1
• InChIKey: MAYOJRDQSDBXPV-PJYNQJGOSA-N
• XLogP: 13.15
• TPSA: 276.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1497.12
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?

The IUPAC name of (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate (CID 159514081) is (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate.

What is the SMILES notation for (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?

The canonical SMILES for (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate is CC(C)[C@@H]1CC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2ccccc2)NC1=O.CC(C)[C@H](CC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.

What is the InChIKey of (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?

The InChIKey is MAYOJRDQSDBXPV-PJYNQJGOSA-N. The full InChI is InChI=1S/C44H56Cl3N5O7.C37H45N5O4/c1-27(2)32(38(54)50-36(24-29-13-10-9-11-14-29)39(55)52-22-12-15-34(51-52)40(56)58-26-44(45,46)47)25-37(53)43(7,8)21-20-30-16-17-31-18-19-33(49-35(31)23-30)28(3)48-41(57)59-42(4,5)6;1-23(2)28-22-33(43)37(4,5)18-17-26-13-14-27-15-16-29(39-31(27)20-26)24(3)38-35(45)30-12-9-19-42(41-30)36(46)32(40-34(28)44)21-25-10-7-6-8-11-25/h9-11,13-14,16-21,23,27-28,32,34,36,51H,12,15,22,24-26H2,1-8H3,(H,48,57)(H,50,54);6-8,10-11,13-18,20,23-24,28,30,32,41H,9,12,19,21-22H2,1-5H3,(H,38,45)(H,40,44)/b21-20+;18-17+/t28-,32+,34+,36+;24-,28+,30+,32+/m11/s1.

What are the key properties of (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?

(2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate has a molecular weight of 1497.12 g/mol, XLogP of 13.15, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S,18E)-11-benzyl-2,17,17-trimethyl-14-propan-2-yl-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-5,5-dimethyl-7-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]-4-oxo-2-propan-2-ylhept-6-enoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 159514081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).