N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide

C107H114F2N12O24 — CID 159947449

About N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide

N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide (PubChem CID 159947449) has the molecular formula C107H114F2N12O24 and a molecular weight of 1990.14 g/mol. Its IUPAC name is N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide.

Molecular Properties

• Compound Name: N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide
• PubChem CID: 159947449
• Molecular Formula: C107H114F2N12O24
• Molecular Weight: 1990.14 g/mol
• Exact Mass: 1988.80
• IUPAC Name: N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCC(=O)CNC(=O)C(CC(=O)CNC(=O)CCC(=O)CCCN1C(=O)CC(C)C1=O)Cc1ccccc1)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCCN1C(=O)C=CC1=O)Cc1ccccc1)CC3
• InChI: InChI=1S/C54H59FN6O12.C53H55FN6O12/c1-4-54(72)39-23-43-49-37(27-61(43)52(70)38(39)28-73-53(54)71)48-41(17-16-36-30(3)40(55)24-42(59-49)47(36)48)58-45(66)14-8-12-34(63)25-57-50(68)32(21-31-10-6-5-7-11-31)22-35(64)26-56-44(65)18-15-33(62)13-9-19-60-46(67)20-29(2)51(60)69;1-3-53(71)38-23-42-49-36(27-60(42)51(69)37(38)28-72-52(53)70)48-40(16-15-35-29(2)39(54)24-41(58-49)47(35)48)57-44(65)13-7-11-33(62)25-56-50(68)31(21-30-9-5-4-6-10-30)22-34(63)26-55-43(64)17-14-32(61)12-8-20-59-45(66)18-19-46(59)67/h5-7,10-11,23-24,29,32,41,72H,4,8-9,12-22,25-28H2,1-3H3,(H,56,65)(H,57,68)(H,58,66);4-6,9-10,18-19,23-24,31,40,71H,3,7-8,11-17,20-22,25-28H2,1-2H3,(H,55,64)(H,56,68)(H,57,65)/t29?,32?,41-,54-;31-,40+,53+/m01/s1
• InChIKey: OBRADPFWTAWNLS-VNPKATLISA-N
• XLogP: 7.42
• TPSA: 514.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 44
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1990.14
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide?

The IUPAC name of N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide (CID 159947449) is N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide.

What is the SMILES notation for N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide?

The canonical SMILES for N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCC(=O)CNC(=O)C(CC(=O)CNC(=O)CCC(=O)CCCN1C(=O)CC(C)C1=O)Cc1ccccc1)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCCN1C(=O)C=CC1=O)Cc1ccccc1)CC3.

What is the InChIKey of N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide?

The InChIKey is OBRADPFWTAWNLS-VNPKATLISA-N. The full InChI is InChI=1S/C54H59FN6O12.C53H55FN6O12/c1-4-54(72)39-23-43-49-37(27-61(43)52(70)38(39)28-73-53(54)71)48-41(17-16-36-30(3)40(55)24-42(59-49)47(36)48)58-45(66)14-8-12-34(63)25-57-50(68)32(21-31-10-6-5-7-11-31)22-35(64)26-56-44(65)18-15-33(62)13-9-19-60-46(67)20-29(2)51(60)69;1-3-53(71)38-23-42-49-36(27-60(42)51(69)37(38)28-72-52(53)70)48-40(16-15-35-29(2)39(54)24-41(58-49)47(35)48)57-44(65)13-7-11-33(62)25-56-50(68)31(21-30-9-5-4-6-10-30)22-34(63)26-55-43(64)17-14-32(61)12-8-20-59-45(66)18-19-46(59)67/h5-7,10-11,23-24,29,32,41,72H,4,8-9,12-22,25-28H2,1-3H3,(H,56,65)(H,57,68)(H,58,66);4-6,9-10,18-19,23-24,31,40,71H,3,7-8,11-17,20-22,25-28H2,1-2H3,(H,55,64)(H,56,68)(H,57,65)/t29?,32?,41-,54-;31-,40+,53+/m01/s1.

What are the key properties of N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide?

N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide has a molecular weight of 1990.14 g/mol, XLogP of 7.42, 44 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(2,5-dioxopyrrol-1-yl)-4-oxoheptanamide;N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide is sourced from PubChem (CID 159947449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).