2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid

C55H61FN10O16 — CID 170215265

About 2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid

2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid (PubChem CID 170215265) has the molecular formula C55H61FN10O16 and a molecular weight of 1137.14 g/mol. Its IUPAC name is 2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid
• PubChem CID: 170215265
• Molecular Formula: C55H61FN10O16
• Molecular Weight: 1137.14 g/mol
• Exact Mass: 1136.43
• IUPAC Name: 2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@@H](C)OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(CNC(CCC(=O)O)C(=O)O)N1CC=CC1=O)CC3
• InChI: InChI=1S/C55H61FN10O16/c1-4-55(80)33-18-39-48-31(24-66(39)52(76)32(33)25-81-54(55)79)47-35(13-12-30-27(2)34(56)19-37(63-48)46(30)47)64-49(73)28(3)82-26-61-42(68)22-59-50(74)38(17-29-9-6-5-7-10-29)62-43(69)23-58-41(67)21-60-51(75)40(65-16-8-11-44(65)70)20-57-36(53(77)78)14-15-45(71)72/h5-11,18-19,28,35-36,38,40,57,80H,4,12-17,20-26H2,1-3H3,(H,58,67)(H,59,74)(H,60,75)(H,61,68)(H,62,69)(H,64,73)(H,71,72)(H,77,78)/t28-,35+,36?,38+,40?,55+/m1/s1
• InChIKey: MFEBYOYHNYDFBQ-WSNIXZRVSA-N
• XLogP: -1.14
• TPSA: 372.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.14
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid?

The IUPAC name of 2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid (CID 170215265) is 2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@@H](C)OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(CNC(CCC(=O)O)C(=O)O)N1CC=CC1=O)CC3.

What is the InChIKey of 2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid?

The InChIKey is MFEBYOYHNYDFBQ-WSNIXZRVSA-N. The full InChI is InChI=1S/C55H61FN10O16/c1-4-55(80)33-18-39-48-31(24-66(39)52(76)32(33)25-81-54(55)79)47-35(13-12-30-27(2)34(56)19-37(63-48)46(30)47)64-49(73)28(3)82-26-61-42(68)22-59-50(74)38(17-29-9-6-5-7-10-29)62-43(69)23-58-41(67)21-60-51(75)40(65-16-8-11-44(65)70)20-57-36(53(77)78)14-15-45(71)72/h5-11,18-19,28,35-36,38,40,57,80H,4,12-17,20-26H2,1-3H3,(H,58,67)(H,59,74)(H,60,75)(H,61,68)(H,62,69)(H,64,73)(H,71,72)(H,77,78)/t28-,35+,36?,38+,40?,55+/m1/s1.

What are the key properties of 2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid?

2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid has a molecular weight of 1137.14 g/mol, XLogP of -1.14, 25 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(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]-1-oxopropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxo-2-(5-oxo-2H-pyrrol-1-yl)propyl]amino]pentanedioic acid is sourced from PubChem (CID 170215265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).