N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide

C63H72FN7O14 — CID 166952131

About N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide

N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide (PubChem CID 166952131) has the molecular formula C63H72FN7O14 and a molecular weight of 1170.30 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide
• PubChem CID: 166952131
• Molecular Formula: C63H72FN7O14
• Molecular Weight: 1170.30 g/mol
• Exact Mass: 1169.51
• IUPAC Name: N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COC1CCCN1C(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2/C(C)=C\c2ccccc21)CC3
• InChI: InChI=1S/C63H72FN7O14/c1-4-63(79)46-31-51-60-44(35-71(51)61(77)45(46)36-85-62(63)78)59-48(16-15-43-39(3)47(64)32-49(68-60)58(43)59)67-54(74)37-84-57-14-9-21-69(57)56(76)33-66-53(73)19-22-80-24-26-82-28-29-83-27-25-81-23-20-65-52(72)17-18-55(75)70-34-41-11-5-7-12-42(41)38(2)30-40-10-6-8-13-50(40)70/h5-8,10-13,30-32,48,57,79H,4,9,14-29,33-37H2,1-3H3,(H,65,72)(H,66,73)(H,67,74)/b38-30-/t48-,57?,63-/m0/s1
• InChIKey: NSBQFBPWRNPMSL-VJUFWQIJSA-N
• XLogP: 5.17
• TPSA: 255.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.30
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide?

The IUPAC name of N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide (CID 166952131) is N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide?

The canonical SMILES for N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COC1CCCN1C(=O)CNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2/C(C)=C\c2ccccc21)CC3.

What is the InChIKey of N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide?

The InChIKey is NSBQFBPWRNPMSL-VJUFWQIJSA-N. The full InChI is InChI=1S/C63H72FN7O14/c1-4-63(79)46-31-51-60-44(35-71(51)61(77)45(46)36-85-62(63)78)59-48(16-15-43-39(3)47(64)32-49(68-60)58(43)59)67-54(74)37-84-57-14-9-21-69(57)56(76)33-66-53(73)19-22-80-24-26-82-28-29-83-27-25-81-23-20-65-52(72)17-18-55(75)70-34-41-11-5-7-12-42(41)38(2)30-40-10-6-8-13-50(40)70/h5-8,10-13,30-32,48,57,79H,4,9,14-29,33-37H2,1-3H3,(H,65,72)(H,66,73)(H,67,74)/b38-30-/t48-,57?,63-/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide?

N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide has a molecular weight of 1170.30 g/mol, XLogP of 5.17, 25 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[[2-[2-[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanamide is sourced from PubChem (CID 166952131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).