1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione

C60H69N5O13 — CID 159666369

IUPAC1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OCc1cc(C#CCCC(=O)CCOCCOCCOCCOCCCC(=O)CCN3C(=O)CC(C)C3=O)cc(COc3cc4c(cc3C)C(=O)N3C=C(C)C[C@H]3C=N4)c1)N=C[C@@H]1CC(C)=CN1C2=O
InChIInChI=1S/C60H69N5O13/c1-39-23-46-33-61-52-31-54(41(3)25-50(52)59(70)64(46)35-39)77-37-44-27-43(28-45(29-44)38-78-56-32-53-51(30-55(56)72-5)60(71)65-36-40(2)24-47(65)34-62-53)9-6-7-10-49(67)13-16-74-18-20-76-22-21-75-19-17-73-15-8-11-48(66)12-14-63-57(68)26-42(4)58(63)69/h25,27-36,42,46-47H,7-8,10-24,26,37-38H2,1-5H3/t42?,46-,47-/m0/s1
InChIKeyCYTMVZKZRWOUPJ-DYLOXQLZSA-N
MW1068.23 g/mol
LogP8.12
Rot. Bonds28

About 1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione

1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 159666369) has the molecular formula C60H69N5O13 and a molecular weight of 1068.23 g/mol. Its IUPAC name is 1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione
PubChem CID159666369
Molecular FormulaC60H69N5O13
Molecular Weight1068.23 g/mol
Exact Mass1067.49
IUPAC Name1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione
SMILESCOc1cc2c(cc1OCc1cc(C#CCCC(=O)CCOCCOCCOCCOCCCC(=O)CCN3C(=O)CC(C)C3=O)cc(COc3cc4c(cc3C)C(=O)N3C=C(C)C[C@H]3C=N4)c1)N=C[C@@H]1CC(C)=CN1C2=O
InChIInChI=1S/C60H69N5O13/c1-39-23-46-33-61-52-31-54(41(3)25-50(52)59(70)64(46)35-39)77-37-44-27-43(28-45(29-44)38-78-56-32-53-51(30-55(56)72-5)60(71)65-36-40(2)24-47(65)34-62-53)9-6-7-10-49(67)13-16-74-18-20-76-22-21-75-19-17-73-15-8-11-48(66)12-14-63-57(68)26-42(4)58(63)69/h25,27-36,42,46-47H,7-8,10-24,26,37-38H2,1-5H3/t42?,46-,47-/m0/s1
InChIKeyCYTMVZKZRWOUPJ-DYLOXQLZSA-N
XLogP8.12
TPSA201.47 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.23
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione with MolForge

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Related Compounds

(6aS)-3-[[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(5-oxohept-1-ynyl)phenyl]methoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 165077178
1-[6-[2-[2-[2-[7-[4-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]piperazin-1-yl]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione
CID 159952207
CID 159509393
CID 159509393
(6aS)-3-[5-[[(6aS)-6-hydroxy-2,8-dimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 159287177
[4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58473189
(6aS)-3-ethoxy-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 122489118
6-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]hex-5-ynoic acid
CID 91545609
CID 159854183
CID 159854183
(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 165042798
(6aS)-3-[3-[[(6aS)-2-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 58388864
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]ethoxy]propanoate
CID 88917768
2-methoxy-3-[5-[(2-methoxy-5,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 154988166

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione (CID 159666369) is 1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione is COc1cc2c(cc1OCc1cc(C#CCCC(=O)CCOCCOCCOCCOCCCC(=O)CCN3C(=O)CC(C)C3=O)cc(COc3cc4c(cc3C)C(=O)N3C=C(C)C[C@H]3C=N4)c1)N=C[C@@H]1CC(C)=CN1C2=O.
What is the InChIKey of 1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is CYTMVZKZRWOUPJ-DYLOXQLZSA-N. The full InChI is InChI=1S/C60H69N5O13/c1-39-23-46-33-61-52-31-54(41(3)25-50(52)59(70)64(46)35-39)77-37-44-27-43(28-45(29-44)38-78-56-32-53-51(30-55(56)72-5)60(71)65-36-40(2)24-47(65)34-62-53)9-6-7-10-49(67)13-16-74-18-20-76-22-21-75-19-17-73-15-8-11-48(66)12-14-63-57(68)26-42(4)58(63)69/h25,27-36,42,46-47H,7-8,10-24,26,37-38H2,1-5H3/t42?,46-,47-/m0/s1.
What are the key properties of 1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione?
1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 1068.23 g/mol, XLogP of 8.12, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[2-[2-[7-[3-[[(6aS)-2,8-dimethyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-3-oxohept-6-ynoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 159666369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).