methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C68H96N12O11 — CID 160927458

About methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 160927458) has the molecular formula C68H96N12O11 and a molecular weight of 1257.59 g/mol. Its IUPAC name is methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
• PubChem CID: 160927458
• Molecular Formula: C68H96N12O11
• Molecular Weight: 1257.59 g/mol
• Exact Mass: 1256.73
• IUPAC Name: methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
• SMILES: COC(=O)C(C)(C)/C=C/c1ccc2cc(C)c([C@@H](C)NC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N3)nc2c1.Cc1cc2ccc3cc2nc1[C@@H](C)NC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)C=C3
• InChI: InChI=1S/C37H54N6O7.C31H42N6O4/c1-21(2)29(41-35(48)50-36(6,7)8)32(45)39-24(5)33(46)43-18-12-13-27(42-43)31(44)38-23(4)30-22(3)19-26-15-14-25(20-28(26)40-30)16-17-37(9,10)34(47)49-11;1-17(2)25-28(39)33-20(5)29(40)37-14-8-9-23(36-37)27(38)32-19(4)26-18(3)15-22-11-10-21(16-24(22)34-26)12-13-31(6,7)30(41)35-25/h14-17,19-21,23-24,27,29,42H,12-13,18H2,1-11H3,(H,38,44)(H,39,45)(H,41,48);10-13,15-17,19-20,23,25,36H,8-9,14H2,1-7H3,(H,32,38)(H,33,39)(H,35,41)/b17-16+;/t23-,24+,27+,29+;19-,20+,23+,25+/m11/s1
• InChIKey: SSVFDAWESCATAF-QHEUEFMLSA-N
• XLogP: 7.40
• TPSA: 300.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1257.59
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The IUPAC name of methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 160927458) is methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

What is the SMILES notation for methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The canonical SMILES for methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is COC(=O)C(C)(C)/C=C/c1ccc2cc(C)c([C@@H](C)NC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N3)nc2c1.Cc1cc2ccc3cc2nc1[C@@H](C)NC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)C=C3.

What is the InChIKey of methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The InChIKey is SSVFDAWESCATAF-QHEUEFMLSA-N. The full InChI is InChI=1S/C37H54N6O7.C31H42N6O4/c1-21(2)29(41-35(48)50-36(6,7)8)32(45)39-24(5)33(46)43-18-12-13-27(42-43)31(44)38-23(4)30-22(3)19-26-15-14-25(20-28(26)40-30)16-17-37(9,10)34(47)49-11;1-17(2)25-28(39)33-20(5)29(40)37-14-8-9-23(36-37)27(38)32-19(4)26-18(3)15-22-11-10-21(16-24(22)34-26)12-13-31(6,7)30(41)35-25/h14-17,19-21,23-24,27,29,42H,12-13,18H2,1-11H3,(H,38,44)(H,39,45)(H,41,48);10-13,15-17,19-20,23,25,36H,8-9,14H2,1-7H3,(H,32,38)(H,33,39)(H,35,41)/b17-16+;/t23-,24+,27+,29+;19-,20+,23+,25+/m11/s1.

What are the key properties of methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 1257.59 g/mol, XLogP of 7.40, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2,2-dimethyl-4-[3-methyl-2-[(1R)-1-[[(3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carbonyl]amino]ethyl]quinolin-7-yl]but-3-enoate;(2R,5S,11S,14S)-2,11,17,17,25-pentamethyl-14-propan-2-yl-3,9,12,15,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 160927458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).