(3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C58H78N8O7 — CID 174288759

About (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 174288759) has the molecular formula C58H78N8O7 and a molecular weight of 999.31 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 174288759
• Molecular Formula: C58H78N8O7
• Molecular Weight: 999.31 g/mol
• Exact Mass: 998.60
• IUPAC Name: (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(/C=C(/N=C/C(=C)C3=CCN(C)CC3)[C@H](C)OC)n4CC)CC(C)(C)COC(=O)C[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C58H78N8O7/c1-12-52(67)64-27-23-44(35-64)56(70)63(10)54(37(3)4)55(69)60-49-29-40-16-14-17-42(28-40)43-19-20-50-46(30-43)47(33-58(7,8)36-73-53(68)31-45-18-15-24-66(61-45)57(49)71)51(65(50)13-2)32-48(39(6)72-11)59-34-38(5)41-21-25-62(9)26-22-41/h12,14,16-17,19-21,28,30,32,34,37,39,44-45,49,54,61H,1,5,13,15,18,22-27,29,31,33,35-36H2,2-4,6-11H3,(H,60,69)/b48-32+,59-34+/t39-,44-,45-,49-,54-/m0/s1
• InChIKey: FFJMYZVKBQEPPO-NAHHPYPSSA-N
• XLogP: 7.15
• TPSA: 158.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.31
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 174288759) is (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(/C=C(/N=C/C(=C)C3=CCN(C)CC3)[C@H](C)OC)n4CC)CC(C)(C)COC(=O)C[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is FFJMYZVKBQEPPO-NAHHPYPSSA-N. The full InChI is InChI=1S/C58H78N8O7/c1-12-52(67)64-27-23-44(35-64)56(70)63(10)54(37(3)4)55(69)60-49-29-40-16-14-17-42(28-40)43-19-20-50-46(30-43)47(33-58(7,8)36-73-53(68)31-45-18-15-24-66(61-45)57(49)71)51(65(50)13-2)32-48(39(6)72-11)59-34-38(5)41-21-25-62(9)26-22-41/h12,14,16-17,19-21,28,30,32,34,37,39,44-45,49,54,61H,1,5,13,15,18,22-27,29,31,33,35-36H2,2-4,6-11H3,(H,60,69)/b48-32+,59-34+/t39-,44-,45-,49-,54-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 999.31 g/mol, XLogP of 7.15, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(8S,14S)-23-ethyl-22-[(E,3S)-3-methoxy-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)prop-2-enylideneamino]but-1-enyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 174288759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).