2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid

C55H59FN10O15 — CID 170215109

About 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid

2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid (PubChem CID 170215109) has the molecular formula C55H59FN10O15 and a molecular weight of 1119.13 g/mol. Its IUPAC name is 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid
• PubChem CID: 170215109
• Molecular Formula: C55H59FN10O15
• Molecular Weight: 1119.13 g/mol
• Exact Mass: 1118.41
• IUPAC Name: 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CC1CC1)OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](CNCC(=O)O)N1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C55H59FN10O15/c1-3-55(79)33-17-38-49-31(24-65(38)53(77)32(33)25-80-54(55)78)48-35(12-11-30-27(2)34(56)18-36(63-49)47(30)48)64-52(76)40(16-29-9-10-29)81-26-61-42(68)21-59-50(74)37(15-28-7-5-4-6-8-28)62-43(69)22-58-41(67)20-60-51(75)39(19-57-23-46(72)73)66-44(70)13-14-45(66)71/h4-8,13-14,17-18,29,35,37,39-40,57,79H,3,9-12,15-16,19-26H2,1-2H3,(H,58,67)(H,59,74)(H,60,75)(H,61,68)(H,62,69)(H,64,76)(H,72,73)/t35-,37-,39+,40-,55-/m0/s1
• InChIKey: ZOMNPROHRIPEBA-WQAMFLJPSA-N
• XLogP: -1.07
• TPSA: 351.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.13
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid (CID 170215109) is 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CC1CC1)OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](CNCC(=O)O)N1C(=O)C=CC1=O)CC3.

What is the InChIKey of 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid?

The InChIKey is ZOMNPROHRIPEBA-WQAMFLJPSA-N. The full InChI is InChI=1S/C55H59FN10O15/c1-3-55(79)33-17-38-49-31(24-65(38)53(77)32(33)25-80-54(55)78)48-35(12-11-30-27(2)34(56)18-36(63-49)47(30)48)64-52(76)40(16-29-9-10-29)81-26-61-42(68)21-59-50(74)37(15-28-7-5-4-6-8-28)62-43(69)22-58-41(67)20-60-51(75)39(19-57-23-46(72)73)66-44(70)13-14-45(66)71/h4-8,13-14,17-18,29,35,37,39-40,57,79H,3,9-12,15-16,19-26H2,1-2H3,(H,58,67)(H,59,74)(H,60,75)(H,61,68)(H,62,69)(H,64,76)(H,72,73)/t35-,37-,39+,40-,55-/m0/s1.

What are the key properties of 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid?

2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid has a molecular weight of 1119.13 g/mol, XLogP of -1.07, 24 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-3-cyclopropyl-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]-2-(2,5-dioxopyrrol-1-yl)-3-oxopropyl]amino]acetic acid is sourced from PubChem (CID 170215109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).