(3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C51H45FN6O18 — CID 171744195

About (3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171744195) has the molecular formula C51H45FN6O18 and a molecular weight of 1048.94 g/mol. Its IUPAC name is (3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 171744195
• Molecular Formula: C51H45FN6O18
• Molecular Weight: 1048.94 g/mol
• Exact Mass: 1048.28
• IUPAC Name: (3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OC(CNC(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1)c1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)c([N+](=O)[O-])c1)CC3
• InChI: InChI=1S/C51H45FN6O18/c1-3-51(70)28-16-33-41-26(19-56(33)46(65)27(28)20-73-49(51)68)40-30(10-9-25-21(2)29(52)17-31(54-41)39(25)40)55-50(69)75-35(18-53-36(59)14-22-4-7-24(8-5-22)57-37(60)12-13-38(57)61)23-6-11-34(32(15-23)58(71)72)74-48-44(64)42(62)43(63)45(76-48)47(66)67/h4-8,11-13,15-17,30,35,42-45,48,62-64,70H,3,9-10,14,18-20H2,1-2H3,(H,53,59)(H,55,69)(H,66,67)/t30-,35?,42-,43-,44?,45?,48+,51?/m0/s1
• InChIKey: QVSFUGWXWHUFGD-BMPZTMBYSA-N
• XLogP: 1.95
• TPSA: 345.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.94
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171744195) is (3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OC(CNC(=O)Cc1ccc(N2C(=O)C=CC2=O)cc1)c1ccc(O[C@@H]2OC(C(=O)O)[C@@H](O)[C@H](O)C2O)c([N+](=O)[O-])c1)CC3.

What is the InChIKey of (3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QVSFUGWXWHUFGD-BMPZTMBYSA-N. The full InChI is InChI=1S/C51H45FN6O18/c1-3-51(70)28-16-33-41-26(19-56(33)46(65)27(28)20-73-49(51)68)40-30(10-9-25-21(2)29(52)17-31(54-41)39(25)40)55-50(69)75-35(18-53-36(59)14-22-4-7-24(8-5-22)57-37(60)12-13-38(57)61)23-6-11-34(32(15-23)58(71)72)74-48-44(64)42(62)43(63)45(76-48)47(66)67/h4-8,11-13,15-17,30,35,42-45,48,62-64,70H,3,9-10,14,18-20H2,1-2H3,(H,53,59)(H,55,69)(H,66,67)/t30-,35?,42-,43-,44?,45?,48+,51?/m0/s1.

What are the key properties of (3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1048.94 g/mol, XLogP of 1.95, 13 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6S)-6-[4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171744195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).