(E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid

C44H50FN9O6S — CID 153444462

About (E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid

(E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid (PubChem CID 153444462) has the molecular formula C44H50FN9O6S and a molecular weight of 852.01 g/mol. Its IUPAC name is (E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid
• PubChem CID: 153444462
• Molecular Formula: C44H50FN9O6S
• Molecular Weight: 852.01 g/mol
• Exact Mass: 851.36
• IUPAC Name: (E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid
• SMILES: CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(F)ccc(-c3ccn(/C=C/C(=O)O)c(=O)c3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C44H50FN9O6S/c1-53-37(22-29-25-49-34-10-3-2-9-31(29)34)42(59)51-26-32-30(27-15-20-54(38(55)23-27)21-16-39(56)57)13-14-33(45)40(32)61-43-28(8-7-19-48-43)24-50-35(12-6-18-47)41(58)52-36(44(53)60)11-4-5-17-46/h2-3,7-10,13-16,19-21,23,25,35-37,49-50H,4-6,11-12,17-18,22,24,26,46-47H2,1H3,(H,51,59)(H,52,58)(H,56,57)/b21-16+/t35-,36-,37-/m0/s1
• InChIKey: RMQUKXYDNJGDBI-YMKQBKPESA-N
• XLogP: 3.75
• TPSA: 230.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.01
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid (CID 153444462) is (E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid is CN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NCc2cccnc2Sc2c(F)ccc(-c3ccn(/C=C/C(=O)O)c(=O)c3)c2CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid?

The InChIKey is RMQUKXYDNJGDBI-YMKQBKPESA-N. The full InChI is InChI=1S/C44H50FN9O6S/c1-53-37(22-29-25-49-34-10-3-2-9-31(29)34)42(59)51-26-32-30(27-15-20-54(38(55)23-27)21-16-39(56)57)13-14-33(45)40(32)61-43-28(8-7-19-48-43)24-50-35(12-6-18-47)41(58)52-36(44(53)60)11-4-5-17-46/h2-3,7-10,13-16,19-21,23,25,35-37,49-50H,4-6,11-12,17-18,22,24,26,46-47H2,1H3,(H,51,59)(H,52,58)(H,56,57)/b21-16+/t35-,36-,37-/m0/s1.

What are the key properties of (E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid?

(E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid has a molecular weight of 852.01 g/mol, XLogP of 3.75, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-25-fluoro-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]-2-oxo-1-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 153444462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).