(3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C48H48FN7O17 — CID 175630276

About (3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 175630276) has the molecular formula C48H48FN7O17 and a molecular weight of 1013.94 g/mol. Its IUPAC name is (3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 175630276
• Molecular Formula: C48H48FN7O17
• Molecular Weight: 1013.94 g/mol
• Exact Mass: 1013.31
• IUPAC Name: (3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]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)OCc1ccc(O[C@@H]2OC(C(=O)O)[C@H](O)C(O)C2O)c(NC(=O)CN(C)C(=O)[C@H](CN)N2C(=O)C=CC2=O)c1)CC3
• InChI: InChI=1S/C48H48FN7O17/c1-4-48(69)24-12-29-37-22(15-55(29)42(63)23(24)18-70-46(48)67)36-26(7-6-21-19(2)25(49)13-28(52-37)35(21)36)53-47(68)71-17-20-5-8-31(72-45-40(62)38(60)39(61)41(73-45)44(65)66)27(11-20)51-32(57)16-54(3)43(64)30(14-50)56-33(58)9-10-34(56)59/h5,8-13,26,30,38-41,45,60-62,69H,4,6-7,14-18,50H2,1-3H3,(H,51,57)(H,53,68)(H,65,66)/t26-,30-,38?,39+,40?,41?,45+,48-/m0/s1
• InChIKey: UUJDVXPBEMXPMW-PADYFFCXSA-N
• XLogP: -0.64
• TPSA: 349.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.94
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 175630276) is (3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]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)OCc1ccc(O[C@@H]2OC(C(=O)O)[C@H](O)C(O)C2O)c(NC(=O)CN(C)C(=O)[C@H](CN)N2C(=O)C=CC2=O)c1)CC3.

What is the InChIKey of (3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is UUJDVXPBEMXPMW-PADYFFCXSA-N. The full InChI is InChI=1S/C48H48FN7O17/c1-4-48(69)24-12-29-37-22(15-55(29)42(63)23(24)18-70-46(48)67)36-26(7-6-21-19(2)25(49)13-28(52-37)35(21)36)53-47(68)71-17-20-5-8-31(72-45-40(62)38(60)39(61)41(73-45)44(65)66)27(11-20)51-32(57)16-54(3)43(64)30(14-50)56-33(58)9-10-34(56)59/h5,8-13,26,30,38-41,45,60-62,69H,4,6-7,14-18,50H2,1-3H3,(H,51,57)(H,53,68)(H,65,66)/t26-,30-,38?,39+,40?,41?,45+,48-/m0/s1.

What are the key properties of (3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1013.94 g/mol, XLogP of -0.64, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-6-[2-[[2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]-methylamino]acetyl]amino]-4-[[(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]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 175630276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).