[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate

C58H68FN7O14S — CID 167618645

About [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate

[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate (PubChem CID 167618645) has the molecular formula C58H68FN7O14S and a molecular weight of 1138.28 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate
• PubChem CID: 167618645
• Molecular Formula: C58H68FN7O14S
• Molecular Weight: 1138.28 g/mol
• Exact Mass: 1137.45
• IUPAC Name: [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate
• SMILES: CCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OCN(CCS(C)(=O)=O)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C58H68FN7O14S/c1-8-46(68)61-42-19-18-37-34(6)41(59)27-43-50(37)51(42)38-28-66-44(53(38)62-43)26-40-39(55(66)73)30-78-56(74)58(40,9-2)80-31-64(23-24-81(7,76)77)57(75)79-29-35-14-16-36(17-15-35)60-54(72)33(5)25-45(67)52(32(3)4)63-47(69)13-11-10-12-22-65-48(70)20-21-49(65)71/h14-17,20-21,26-27,32-33,42,52H,8-13,18-19,22-25,28-31H2,1-7H3,(H,60,72)(H,61,68)(H,63,69)/t33-,42+,52+,58+/m1/s1
• InChIKey: AMBJZBZFRPQNOJ-XHURFGFNSA-N
• XLogP: 5.87
• TPSA: 275.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.28
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate?

The IUPAC name of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate (CID 167618645) is [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate.

What is the SMILES notation for [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate?

The canonical SMILES for [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate is CCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OCN(CCS(C)(=O)=O)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate?

The InChIKey is AMBJZBZFRPQNOJ-XHURFGFNSA-N. The full InChI is InChI=1S/C58H68FN7O14S/c1-8-46(68)61-42-19-18-37-34(6)41(59)27-43-50(37)51(42)38-28-66-44(53(38)62-43)26-40-39(55(66)73)30-78-56(74)58(40,9-2)80-31-64(23-24-81(7,76)77)57(75)79-29-35-14-16-36(17-15-35)60-54(72)33(5)25-45(67)52(32(3)4)63-47(69)13-11-10-12-22-65-48(70)20-21-49(65)71/h14-17,20-21,26-27,32-33,42,52H,8-13,18-19,22-25,28-31H2,1-7H3,(H,60,72)(H,61,68)(H,63,69)/t33-,42+,52+,58+/m1/s1.

What are the key properties of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate?

[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate has a molecular weight of 1138.28 g/mol, XLogP of 5.87, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]-N-(2-methylsulfonylethyl)carbamate is sourced from PubChem (CID 167618645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).