2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide

C63H74FN11O20 — CID 177278476

About 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide

2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide (PubChem CID 177278476) has the molecular formula C63H74FN11O20 and a molecular weight of 1324.34 g/mol. Its IUPAC name is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide.

Molecular Properties

• Compound Name: 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide
• PubChem CID: 177278476
• Molecular Formula: C63H74FN11O20
• Molecular Weight: 1324.34 g/mol
• Exact Mass: 1323.51
• IUPAC Name: 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(F)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C63H74FN11O20/c1-2-63(92)36-22-42-55-34(27-75(42)61(90)35(36)29-94-62(63)91)54-38(14-12-33-37(64)13-15-39(73-55)53(33)54)70-50(82)30-93-31-69-48(80)25-68-60(89)41(21-32-9-5-3-6-10-32)72-49(81)26-66-47(79)24-67-59(88)40(71-46(78)11-7-4-8-20-74-51(83)18-19-52(74)84)16-17-45(77)65-23-43-56(85)58(87)57(86)44(28-76)95-43/h3,5-6,9-10,13,15,18-19,22,38,40-41,43-44,56-58,76,85-87,92H,2,4,7-8,11-12,14,16-17,20-21,23-31H2,1H3,(H,65,77)(H,66,79)(H,67,88)(H,68,89)(H,69,80)(H,70,82)(H,71,78)(H,72,81)/t38-,40?,41-,43-,44+,56-,57+,58+,63-/m0/s1
• InChIKey: MAOHVALKKADTGX-XAFZZSJLSA-N
• XLogP: -3.80
• TPSA: 450.98 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.34
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide?

The IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide (CID 177278476) is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide.

What is the SMILES notation for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide?

The canonical SMILES for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(F)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3.

What is the InChIKey of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide?

The InChIKey is MAOHVALKKADTGX-XAFZZSJLSA-N. The full InChI is InChI=1S/C63H74FN11O20/c1-2-63(92)36-22-42-55-34(27-75(42)61(90)35(36)29-94-62(63)91)54-38(14-12-33-37(64)13-15-39(73-55)53(33)54)70-50(82)30-93-31-69-48(80)25-68-60(89)41(21-32-9-5-3-6-10-32)72-49(81)26-66-47(79)24-67-59(88)40(71-46(78)11-7-4-8-20-74-51(83)18-19-52(74)84)16-17-45(77)65-23-43-56(85)58(87)57(86)44(28-76)95-43/h3,5-6,9-10,13,15,18-19,22,38,40-41,43-44,56-58,76,85-87,92H,2,4,7-8,11-12,14,16-17,20-21,23-31H2,1H3,(H,65,77)(H,66,79)(H,67,88)(H,68,89)(H,69,80)(H,70,82)(H,71,78)(H,72,81)/t38-,40?,41-,43-,44+,56-,57+,58+,63-/m0/s1.

What are the key properties of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide?

2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide has a molecular weight of 1324.34 g/mol, XLogP of -3.80, 30 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-19-fluoro-10-hydroxy-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(24),17,19-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide is sourced from PubChem (CID 177278476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).