2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide

C65H81N11O20 — CID 177278524

About 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide

2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide (PubChem CID 177278524) has the molecular formula C65H81N11O20 and a molecular weight of 1336.42 g/mol. Its IUPAC name is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide.

Molecular Properties

• Compound Name: 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide
• PubChem CID: 177278524
• Molecular Formula: C65H81N11O20
• Molecular Weight: 1336.42 g/mol
• Exact Mass: 1335.57
• IUPAC Name: 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide
• SMILES: C=C(CNC(=O)C(CCC(=O)NCCO[C@H](CO)[C@@H](O)[C@H](O)CO)NC(=O)CCCCCN1C(=O)C=CC1=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCC(=O)N[C@@H]1CCc2cc(OC)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
• InChI: InChI=1S/C65H81N11O20/c1-4-65(92)42-26-47-59-40(30-76(47)63(90)41(42)33-96-64(65)91)58-43(15-14-38-24-39(93-3)25-45(74-59)57(38)58)71-54(84)34-94-35-70-52(82)28-69-62(89)46(23-37-11-7-5-8-12-37)73-53(83)29-67-36(2)27-68-61(88)44(72-51(81)13-9-6-10-21-75-55(85)18-19-56(75)86)16-17-50(80)66-20-22-95-49(32-78)60(87)48(79)31-77/h5,7-8,11-12,18-19,24-26,43-44,46,48-49,60,67,77-79,87,92H,2,4,6,9-10,13-17,20-23,27-35H2,1,3H3,(H,66,80)(H,68,88)(H,69,89)(H,70,82)(H,71,84)(H,72,81)(H,73,83)/t43-,44?,46+,48-,49-,60+,65+/m1/s1
• InChIKey: HSMOKSGHVOKURO-CAUSSQQDSA-N
• XLogP: -2.70
• TPSA: 443.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.42
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

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,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide?

The IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide (CID 177278524) is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide.

What is the SMILES notation for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide?

The canonical SMILES for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide is C=C(CNC(=O)C(CCC(=O)NCCO[C@H](CO)[C@@H](O)[C@H](O)CO)NC(=O)CCCCCN1C(=O)C=CC1=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCC(=O)N[C@@H]1CCc2cc(OC)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC.

What is the InChIKey of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide?

The InChIKey is HSMOKSGHVOKURO-CAUSSQQDSA-N. The full InChI is InChI=1S/C65H81N11O20/c1-4-65(92)42-26-47-59-40(30-76(47)63(90)41(42)33-96-64(65)91)58-43(15-14-38-24-39(93-3)25-45(74-59)57(38)58)71-54(84)34-94-35-70-52(82)28-69-62(89)46(23-37-11-7-5-8-12-37)73-53(83)29-67-36(2)27-68-61(88)44(72-51(81)13-9-6-10-21-75-55(85)18-19-56(75)86)16-17-50(80)66-20-22-95-49(32-78)60(87)48(79)31-77/h5,7-8,11-12,18-19,24-26,43-44,46,48-49,60,67,77-79,87,92H,2,4,6,9-10,13-17,20-23,27-35H2,1,3H3,(H,66,80)(H,68,88)(H,69,89)(H,70,82)(H,71,84)(H,72,81)(H,73,83)/t43-,44?,46+,48-,49-,60+,65+/m1/s1.

What are the key properties of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide?

2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide has a molecular weight of 1336.42 g/mol, XLogP of -2.70, 37 rotatable bonds, 13 hydrogen bond donors, and 23 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,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]prop-2-enyl]-N'-[2-[(2R,3S,4R)-1,3,4,5-tetrahydroxypentan-2-yl]oxyethyl]pentanediamide is sourced from PubChem (CID 177278524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).