4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine

C79H87F10N15O7 — CID 157469104

IUPAC4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine
SMILESC#CCN(C)C.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)N(C(=O)C#CCN(C)C)C[C@@H]3C)c3cc(F)c(nc31)-c1c(ccc(F)c1F)OCC(F)(F)CC2.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)NC[C@@H]3C)c3cc(F)c(nc31)-c1c(ccc(F)c1F)OCC(F)(F)CC2.CN(C)CC#CC(=O)O
InChIInChI=1S/C37H38F5N7O3.C31H31F5N6O2.C6H9NO2.C5H9N/c1-20(2)31-33-23(12-14-43-31)11-13-37(41,42)19-52-27-10-9-25(38)30(40)29(27)32-26(39)16-24-34(45-36(51)49(33)35(24)44-32)48-18-21(3)47(17-22(48)4)28(50)8-7-15-46(5)6;1-15(2)25-27-18(8-10-37-25)7-9-31(35,36)14-44-22-6-5-20(32)24(34)23(22)26-21(33)11-19-28(40-30(43)42(27)29(19)39-26)41-13-16(3)38-12-17(41)4;1-7(2)5-3-4-6(8)9;1-4-5-6(2)3/h9-10,12,14,16,20-22H,11,13,15,17-19H2,1-6H3;5-6,8,10-11,15-17,38H,7,9,12-14H2,1-4H3;5H2,1-2H3,(H,8,9);1H,5H2,2-3H3/t21-,22+;16-,17+;;/m11../s1
InChIKeyBUUXPQAXVIWKFN-VNQSRDKVSA-N
MW1548.64 g/mol
LogP10.68
Rot. Bonds7

About 4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine

4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine (PubChem CID 157469104) has the molecular formula C79H87F10N15O7 and a molecular weight of 1548.64 g/mol. Its IUPAC name is 4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine.

Molecular Properties

Compound Name4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine
PubChem CID157469104
Molecular FormulaC79H87F10N15O7
Molecular Weight1548.64 g/mol
Exact Mass1547.68
IUPAC Name4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine
SMILESC#CCN(C)C.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)N(C(=O)C#CCN(C)C)C[C@@H]3C)c3cc(F)c(nc31)-c1c(ccc(F)c1F)OCC(F)(F)CC2.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)NC[C@@H]3C)c3cc(F)c(nc31)-c1c(ccc(F)c1F)OCC(F)(F)CC2.CN(C)CC#CC(=O)O
InChIInChI=1S/C37H38F5N7O3.C31H31F5N6O2.C6H9NO2.C5H9N/c1-20(2)31-33-23(12-14-43-31)11-13-37(41,42)19-52-27-10-9-25(38)30(40)29(27)32-26(39)16-24-34(45-36(51)49(33)35(24)44-32)48-18-21(3)47(17-22(48)4)28(50)8-7-15-46(5)6;1-15(2)25-27-18(8-10-37-25)7-9-31(35,36)14-44-22-6-5-20(32)24(34)23(22)26-21(33)11-19-28(40-30(43)42(27)29(19)39-26)41-13-16(3)38-12-17(41)4;1-7(2)5-3-4-6(8)9;1-4-5-6(2)3/h9-10,12,14,16,20-22H,11,13,15,17-19H2,1-6H3;5-6,8,10-11,15-17,38H,7,9,12-14H2,1-4H3;5H2,1-2H3,(H,8,9);1H,5H2,2-3H3/t21-,22+;16-,17+;;/m11../s1
InChIKeyBUUXPQAXVIWKFN-VNQSRDKVSA-N
XLogP10.68
TPSA225.64 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001548.64
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine?
The IUPAC name of 4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine (CID 157469104) is 4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine.
What is the SMILES notation for 4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine?
The canonical SMILES for 4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine is C#CCN(C)C.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)N(C(=O)C#CCN(C)C)C[C@@H]3C)c3cc(F)c(nc31)-c1c(ccc(F)c1F)OCC(F)(F)CC2.CC(C)c1nccc2c1-n1c(=O)nc(N3C[C@@H](C)NC[C@@H]3C)c3cc(F)c(nc31)-c1c(ccc(F)c1F)OCC(F)(F)CC2.CN(C)CC#CC(=O)O.
What is the InChIKey of 4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine?
The InChIKey is BUUXPQAXVIWKFN-VNQSRDKVSA-N. The full InChI is InChI=1S/C37H38F5N7O3.C31H31F5N6O2.C6H9NO2.C5H9N/c1-20(2)31-33-23(12-14-43-31)11-13-37(41,42)19-52-27-10-9-25(38)30(40)29(27)32-26(39)16-24-34(45-36(51)49(33)35(24)44-32)48-18-21(3)47(17-22(48)4)28(50)8-7-15-46(5)6;1-15(2)25-27-18(8-10-37-25)7-9-31(35,36)14-44-22-6-5-20(32)24(34)23(22)26-21(33)11-19-28(40-30(43)42(27)29(19)39-26)41-13-16(3)38-12-17(41)4;1-7(2)5-3-4-6(8)9;1-4-5-6(2)3/h9-10,12,14,16,20-22H,11,13,15,17-19H2,1-6H3;5-6,8,10-11,15-17,38H,7,9,12-14H2,1-4H3;5H2,1-2H3,(H,8,9);1H,5H2,2-3H3/t21-,22+;16-,17+;;/m11../s1.
What are the key properties of 4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine?
4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine has a molecular weight of 1548.64 g/mol, XLogP of 10.68, 7 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)but-2-ynoic acid;23-[(2S,5R)-4-[4-(dimethylamino)but-2-ynoyl]-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;23-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-10,10,16,17,20-pentafluoro-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one;N,N-dimethylprop-2-yn-1-amine is sourced from PubChem (CID 157469104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).