(2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid

C105H143N19O18 — CID 161131685

IUPAC(2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC/C=C/C(=O)CC(C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C.C=CCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C.C=Cc1cc2cc([C@@H](C)N)ccc2cn1.CC(C)[C@@H]1CC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1NC(=O)/C=C\c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C29H37N5O4.C27H34N6O4.2C18H29N3O5.C13H14N2/c1-17(2)25-15-24(35)8-5-7-23-14-22-13-20(10-11-21(22)16-30-23)18(3)31-28(37)26-9-6-12-34(33-26)29(38)19(4)32-27(25)36;1-15(2)24-26(36)30-17(4)27(37)33-11-5-6-22(32-33)25(35)29-16(3)18-7-8-19-14-28-21(13-20(19)12-18)9-10-23(34)31-24;2*1-5-7-13(22)10-14(11(2)3)16(23)19-12(4)17(24)21-9-6-8-15(20-21)18(25)26;1-3-13-7-12-6-10(9(2)14)4-5-11(12)8-15-13/h5,7,10-11,13-14,16-19,25-26,33H,6,8-9,12,15H2,1-4H3,(H,31,37)(H,32,36);7-10,12-17,22,24,32H,5-6,11H2,1-4H3,(H,29,35)(H,30,36)(H,31,34);5,7,11-12,14-15,20H,6,8-10H2,1-4H3,(H,19,23)(H,25,26);5,11-12,14-15,20H,1,6-10H2,2-4H3,(H,19,23)(H,25,26);3-9H,1,14H2,2H3/b7-5+;10-9-;7-5+;;/t18-,19+,25+,26+;16-,17+,22+,24+;12-,14?,15-;12-,14-,15-;9-/m11001/s1
InChIKeyUMGSSQNGLVVQAW-UATXCFJRSA-N
MW1959.41 g/mol
LogP9.30
Rot. Bonds21

About (2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid

(2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 161131685) has the molecular formula C105H143N19O18 and a molecular weight of 1959.41 g/mol. Its IUPAC name is (2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID161131685
Molecular FormulaC105H143N19O18
Molecular Weight1959.41 g/mol
Exact Mass1958.09
IUPAC Name(2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC/C=C/C(=O)CC(C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C.C=CCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C.C=Cc1cc2cc([C@@H](C)N)ccc2cn1.CC(C)[C@@H]1CC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1NC(=O)/C=C\c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C29H37N5O4.C27H34N6O4.2C18H29N3O5.C13H14N2/c1-17(2)25-15-24(35)8-5-7-23-14-22-13-20(10-11-21(22)16-30-23)18(3)31-28(37)26-9-6-12-34(33-26)29(38)19(4)32-27(25)36;1-15(2)24-26(36)30-17(4)27(37)33-11-5-6-22(32-33)25(35)29-16(3)18-7-8-19-14-28-21(13-20(19)12-18)9-10-23(34)31-24;2*1-5-7-13(22)10-14(11(2)3)16(23)19-12(4)17(24)21-9-6-8-15(20-21)18(25)26;1-3-13-7-12-6-10(9(2)14)4-5-11(12)8-15-13/h5,7,10-11,13-14,16-19,25-26,33H,6,8-9,12,15H2,1-4H3,(H,31,37)(H,32,36);7-10,12-17,22,24,32H,5-6,11H2,1-4H3,(H,29,35)(H,30,36)(H,31,34);5,7,11-12,14-15,20H,6,8-10H2,1-4H3,(H,19,23)(H,25,26);5,11-12,14-15,20H,1,6-10H2,2-4H3,(H,19,23)(H,25,26);3-9H,1,14H2,2H3/b7-5+;10-9-;7-5+;;/t18-,19+,25+,26+;16-,17+,22+,24+;12-,14?,15-;12-,14-,15-;9-/m11001/s1
InChIKeyUMGSSQNGLVVQAW-UATXCFJRSA-N
XLogP9.30
TPSA523.56 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001959.41
LogP ≤ 59.30
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of (2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 161131685) is (2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for (2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for (2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid is C/C=C/C(=O)CC(C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C.C=CCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C.C=Cc1cc2cc([C@@H](C)N)ccc2cn1.CC(C)[C@@H]1CC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@@H]1NC(=O)/C=C\c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is UMGSSQNGLVVQAW-UATXCFJRSA-N. The full InChI is InChI=1S/C29H37N5O4.C27H34N6O4.2C18H29N3O5.C13H14N2/c1-17(2)25-15-24(35)8-5-7-23-14-22-13-20(10-11-21(22)16-30-23)18(3)31-28(37)26-9-6-12-34(33-26)29(38)19(4)32-27(25)36;1-15(2)24-26(36)30-17(4)27(37)33-11-5-6-22(32-33)25(35)29-16(3)18-7-8-19-14-28-21(13-20(19)12-18)9-10-23(34)31-24;2*1-5-7-13(22)10-14(11(2)3)16(23)19-12(4)17(24)21-9-6-8-15(20-21)18(25)26;1-3-13-7-12-6-10(9(2)14)4-5-11(12)8-15-13/h5,7,10-11,13-14,16-19,25-26,33H,6,8-9,12,15H2,1-4H3,(H,31,37)(H,32,36);7-10,12-17,22,24,32H,5-6,11H2,1-4H3,(H,29,35)(H,30,36)(H,31,34);5,7,11-12,14-15,20H,6,8-10H2,1-4H3,(H,19,23)(H,25,26);5,11-12,14-15,20H,1,6-10H2,2-4H3,(H,19,23)(H,25,26);3-9H,1,14H2,2H3/b7-5+;10-9-;7-5+;;/t18-,19+,25+,26+;16-,17+,22+,24+;12-,14?,15-;12-,14-,15-;9-/m11001/s1.
What are the key properties of (2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid?
(2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 1959.41 g/mol, XLogP of 9.30, 21 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,17Z)-2,11-dimethyl-14-propan-2-yl-3,9,12,15,20,28-hexazatetracyclo[17.5.3.15,9.022,26]octacosa-1(25),17,19,21,23,26-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(1R)-1-(3-ethenylisoquinolin-6-yl)ethanamine;(3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-ylhept-5-enoyl]amino]propanoyl]diazinane-3-carboxylic acid;(3S)-1-[(2S)-2-[[(2S)-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 161131685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).