N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide

C67H76FN13O20 — CID 177128220

About N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide

N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide (PubChem CID 177128220) has the molecular formula C67H76FN13O20 and a molecular weight of 1402.41 g/mol. Its IUPAC name is N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide
• PubChem CID: 177128220
• Molecular Formula: C67H76FN13O20
• Molecular Weight: 1402.41 g/mol
• Exact Mass: 1401.53
• IUPAC Name: N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C12CC(OCNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)C(CCC(=O)NC[C@H]4O[C@@H](CC(N)=O)[C@H](O)[C@@H]4O)NC(=O)CCNC(=O)CN4C(=O)C=CC4=O)(C1)C2)CC3
• InChI: InChI=1S/C67H76FN13O20/c1-3-67(98)37-18-43-57-35(25-80(43)62(95)36(37)27-99-64(67)97)56-39(10-9-34-32(2)38(68)19-41(78-57)55(34)56)79-63(96)65-28-66(29-65,30-65)100-31-75-50(86)23-74-61(94)42(17-33-7-5-4-6-8-33)77-51(87)24-72-49(85)22-73-60(93)40(76-48(84)15-16-70-52(88)26-81-53(89)13-14-54(81)90)11-12-47(83)71-21-45-59(92)58(91)44(101-45)20-46(69)82/h4-8,13-14,18-19,39-40,42,44-45,58-59,91-92,98H,3,9-12,15-17,20-31H2,1-2H3,(H2,69,82)(H,70,88)(H,71,83)(H,72,85)(H,73,93)(H,74,94)(H,75,86)(H,76,84)(H,77,87)(H,79,96)/t39-,40?,42-,44-,45+,58-,59+,65?,66?,67-/m0/s1
• InChIKey: YLAPCSLCNADWSS-LDHAIMFUSA-N
• XLogP: -4.10
• TPSA: 482.71 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.41
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	13
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 N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide?

The IUPAC name of N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide (CID 177128220) is N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide.

What is the SMILES notation for N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide?

The canonical SMILES for N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C12CC(OCNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)C(CCC(=O)NC[C@H]4O[C@@H](CC(N)=O)[C@H](O)[C@@H]4O)NC(=O)CCNC(=O)CN4C(=O)C=CC4=O)(C1)C2)CC3.

What is the InChIKey of N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide?

The InChIKey is YLAPCSLCNADWSS-LDHAIMFUSA-N. The full InChI is InChI=1S/C67H76FN13O20/c1-3-67(98)37-18-43-57-35(25-80(43)62(95)36(37)27-99-64(67)97)56-39(10-9-34-32(2)38(68)19-41(78-57)55(34)56)79-63(96)65-28-66(29-65,30-65)100-31-75-50(86)23-74-61(94)42(17-33-7-5-4-6-8-33)77-51(87)24-72-49(85)22-73-60(93)40(76-48(84)15-16-70-52(88)26-81-53(89)13-14-54(81)90)11-12-47(83)71-21-45-59(92)58(91)44(101-45)20-46(69)82/h4-8,13-14,18-19,39-40,42,44-45,58-59,91-92,98H,3,9-12,15-17,20-31H2,1-2H3,(H2,69,82)(H,70,88)(H,71,83)(H,72,85)(H,73,93)(H,74,94)(H,75,86)(H,76,84)(H,77,87)(H,79,96)/t39-,40?,42-,44-,45+,58-,59+,65?,66?,67-/m0/s1.

What are the key properties of N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide?

N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide has a molecular weight of 1402.41 g/mol, XLogP of -4.10, 30 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[(2R,3S,4R,5S)-5-(2-amino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[3-[[(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]carbamoyl]-1-bicyclo[1.1.1]pentanyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pentanediamide is sourced from PubChem (CID 177128220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).