(3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C57H66FN7O21S — CID 167336126

About (3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 167336126) has the molecular formula C57H66FN7O21S and a molecular weight of 1236.25 g/mol. Its IUPAC name is (3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 167336126
• Molecular Formula: C57H66FN7O21S
• Molecular Weight: 1236.25 g/mol
• Exact Mass: 1235.40
• IUPAC Name: (3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCN(CCS(C)(=O)=O)C(=O)OCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)c(NC(=O)CN(C)C(=O)CCN2C(=O)CC(C(C)C)C2=O)c1)CC3
• InChI: InChI=1S/C57H66FN7O21S/c1-7-57(79)33-18-38-46-31(20-65(38)52(74)32(33)23-83-55(57)77)45-35(10-9-29-27(4)34(58)19-37(61-46)44(29)45)59-41(67)24-82-25-63(14-15-87(6,80)81)56(78)84-22-28-8-11-39(85-54-49(72)47(70)48(71)50(86-54)53(75)76)36(16-28)60-40(66)21-62(5)42(68)12-13-64-43(69)17-30(26(2)3)51(64)73/h8,11,16,18-19,26,30,35,47-50,54,70-72,79H,7,9-10,12-15,17,20-25H2,1-6H3,(H,59,67)(H,60,66)(H,75,76)/t30?,35-,47-,48-,49?,50?,54+,57-/m0/s1
• InChIKey: QZFWHQIUPBWLNC-ZEYHYGRPSA-N
• XLogP: 0.38
• TPSA: 386.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.25
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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 (3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 167336126) is (3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCN(CCS(C)(=O)=O)C(=O)OCc1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)c(NC(=O)CN(C)C(=O)CCN2C(=O)CC(C(C)C)C2=O)c1)CC3.

What is the InChIKey of (3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QZFWHQIUPBWLNC-ZEYHYGRPSA-N. The full InChI is InChI=1S/C57H66FN7O21S/c1-7-57(79)33-18-38-46-31(20-65(38)52(74)32(33)23-83-55(57)77)45-35(10-9-29-27(4)34(58)19-37(61-46)44(29)45)59-41(67)24-82-25-63(14-15-87(6,80)81)56(78)84-22-28-8-11-39(85-54-49(72)47(70)48(71)50(86-54)53(75)76)36(16-28)60-40(66)21-62(5)42(68)12-13-64-43(69)17-30(26(2)3)51(64)73/h8,11,16,18-19,26,30,35,47-50,54,70-72,79H,7,9-10,12-15,17,20-25H2,1-6H3,(H,59,67)(H,60,66)(H,75,76)/t30?,35-,47-,48-,49?,50?,54+,57-/m0/s1.

What are the key properties of (3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1236.25 g/mol, XLogP of 0.38, 21 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6S)-6-[2-[[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl-methylamino]acetyl]amino]-4-[[[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]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167336126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).