3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide

C50H50N6O8S — CID 59440081

IUPAC3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(N(C)CCOCCC(=O)NCCS)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C50H50N6O8S/c1-54(14-16-62-15-12-48(57)51-13-17-65)35-19-31(29-63-46-25-40-38(23-44(46)60-2)49(58)55-36(27-52-40)21-33-8-4-6-10-42(33)55)18-32(20-35)30-64-47-26-41-39(24-45(47)61-3)50(59)56-37(28-53-41)22-34-9-5-7-11-43(34)56/h4-11,18-20,23-28,36-37,65H,12-17,21-22,29-30H2,1-3H3,(H,51,57)/t36-,37-/m0/s1
InChIKeyXIJMYDYATVYHEQ-BCRBLDSWSA-N
MW895.05 g/mol
LogP7.33
Rot. Bonds17

About 3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide

3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide (PubChem CID 59440081) has the molecular formula C50H50N6O8S and a molecular weight of 895.05 g/mol. Its IUPAC name is 3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide
PubChem CID59440081
Molecular FormulaC50H50N6O8S
Molecular Weight895.05 g/mol
Exact Mass894.34
IUPAC Name3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(N(C)CCOCCC(=O)NCCS)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C50H50N6O8S/c1-54(14-16-62-15-12-48(57)51-13-17-65)35-19-31(29-63-46-25-40-38(23-44(46)60-2)49(58)55-36(27-52-40)21-33-8-4-6-10-42(33)55)18-32(20-35)30-64-47-26-41-39(24-45(47)61-3)50(59)56-37(28-53-41)22-34-9-5-7-11-43(34)56/h4-11,18-20,23-28,36-37,65H,12-17,21-22,29-30H2,1-3H3,(H,51,57)/t36-,37-/m0/s1
InChIKeyXIJMYDYATVYHEQ-BCRBLDSWSA-N
XLogP7.33
TPSA143.83 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.05
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide?
The IUPAC name of 3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide (CID 59440081) is 3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for 3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for 3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(N(C)CCOCCC(=O)NCCS)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of 3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide?
The InChIKey is XIJMYDYATVYHEQ-BCRBLDSWSA-N. The full InChI is InChI=1S/C50H50N6O8S/c1-54(14-16-62-15-12-48(57)51-13-17-65)35-19-31(29-63-46-25-40-38(23-44(46)60-2)49(58)55-36(27-52-40)21-33-8-4-6-10-42(33)55)18-32(20-35)30-64-47-26-41-39(24-45(47)61-3)50(59)56-37(28-53-41)22-34-9-5-7-11-43(34)56/h4-11,18-20,23-28,36-37,65H,12-17,21-22,29-30H2,1-3H3,(H,51,57)/t36-,37-/m0/s1.
What are the key properties of 3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide?
3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide has a molecular weight of 895.05 g/mol, XLogP of 7.33, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 59440081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).