N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide

C121H131Cl4N7O34 — CID 164990869

About N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide

N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide (PubChem CID 164990869) has the molecular formula C121H131Cl4N7O34 and a molecular weight of 2369.21 g/mol. Its IUPAC name is N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide.

Molecular Properties

• Compound Name: N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide
• PubChem CID: 164990869
• Molecular Formula: C121H131Cl4N7O34
• Molecular Weight: 2369.21 g/mol
• Exact Mass: 2365.75
• IUPAC Name: N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide
• SMILES: CC[C@H]1OC(Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)/C=C/c2ccc(/C=C/C(=O)N3C[C@@H](CCl)c4c3cc(O[C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)c3ccccc43)c(OCCNC(=O)CCCCC=O)c2)[C@H](O)[C@@H](O)[C@@H]1O.O=C(CCCCCN1C(=O)C=CC1=O)NCCOc1cc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc32)ccc1/C=C/C(=O)N1C[C@@H](CCl)c2c1cc(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc21
• InChI: InChI=1S/C62H66Cl2N4O18.C59H65Cl2N3O16/c63-27-35-29-67(41-25-44(37-8-3-5-10-39(37)53(35)41)83-61-59(80)57(78)55(76)46(31-69)85-61)51(74)17-14-33-13-15-34(43(24-33)82-23-21-65-48(71)12-2-1-7-22-66-49(72)19-20-50(66)73)16-18-52(75)68-30-36(28-64)54-40-11-6-4-9-38(40)45(26-42(54)68)84-62-60(81)58(79)56(77)47(32-70)86-62;1-2-42-52(70)54(72)56(74)58(77-42)78-44-25-40-50(38-12-7-5-10-36(38)44)34(27-60)29-63(40)48(68)19-16-32-15-17-33(43(24-32)76-23-21-62-47(67)14-4-3-9-22-65)18-20-49(69)64-30-35(28-61)51-39-13-8-6-11-37(39)45(26-41(51)64)79-59-57(75)55(73)53(71)46(31-66)80-59/h3-6,8-11,13-20,24-26,35-36,46-47,55-62,69-70,76-81H,1-2,7,12,21-23,27-32H2,(H,65,71);5-8,10-13,15-20,22,24-26,34-35,42,46,52-59,66,70-75H,2-4,9,14,21,23,27-31H2,1H3,(H,62,67)/b17-14+,18-16+;19-16+,20-18+/t35-,36-,46-,47-,55+,56+,57+,58+,59-,60-,61-,62-;34-,35-,42-,46-,52-,53-,54+,55?,56-,57-,58?,59-/m11/s1
• InChIKey: GVHKFKMPNIEOMC-NPPRAYBHSA-N
• XLogP: 7.88
• TPSA: 589.64 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 34
• Rotatable Bonds: 43
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2369.21
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide?

The IUPAC name of N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide (CID 164990869) is N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide.

What is the SMILES notation for N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide?

The canonical SMILES for N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide is CC[C@H]1OC(Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)/C=C/c2ccc(/C=C/C(=O)N3C[C@@H](CCl)c4c3cc(O[C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)c3ccccc43)c(OCCNC(=O)CCCCC=O)c2)[C@H](O)[C@@H](O)[C@@H]1O.O=C(CCCCCN1C(=O)C=CC1=O)NCCOc1cc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2ccccc32)ccc1/C=C/C(=O)N1C[C@@H](CCl)c2c1cc(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc21.

What is the InChIKey of N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide?

The InChIKey is GVHKFKMPNIEOMC-NPPRAYBHSA-N. The full InChI is InChI=1S/C62H66Cl2N4O18.C59H65Cl2N3O16/c63-27-35-29-67(41-25-44(37-8-3-5-10-39(37)53(35)41)83-61-59(80)57(78)55(76)46(31-69)85-61)51(74)17-14-33-13-15-34(43(24-33)82-23-21-65-48(71)12-2-1-7-22-66-49(72)19-20-50(66)73)16-18-52(75)68-30-36(28-64)54-40-11-6-4-9-38(40)45(26-42(54)68)84-62-60(81)58(79)56(77)47(32-70)86-62;1-2-42-52(70)54(72)56(74)58(77-42)78-44-25-40-50(38-12-7-5-10-36(38)44)34(27-60)29-63(40)48(68)19-16-32-15-17-33(43(24-32)76-23-21-62-47(67)14-4-3-9-22-65)18-20-49(69)64-30-35(28-61)51-39-13-8-6-11-37(39)45(26-41(51)64)79-59-57(75)55(73)53(71)46(31-66)80-59/h3-6,8-11,13-20,24-26,35-36,46-47,55-62,69-70,76-81H,1-2,7,12,21-23,27-32H2,(H,65,71);5-8,10-13,15-20,22,24-26,34-35,42,46,52-59,66,70-75H,2-4,9,14,21,23,27-31H2,1H3,(H,62,67)/b17-14+,18-16+;19-16+,20-18+/t35-,36-,46-,47-,55+,56+,57+,58+,59-,60-,61-,62-;34-,35-,42-,46-,52-,53-,54+,55?,56-,57-,58?,59-/m11/s1.

What are the key properties of N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide?

N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide has a molecular weight of 2369.21 g/mol, XLogP of 7.88, 43 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;N-[2-[5-[(E)-3-[(1S)-1-(chloromethyl)-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenoxy]ethyl]-6-oxohexanamide is sourced from PubChem (CID 164990869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).