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

C49H47N5O8S — CID 46869550

IUPAC5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(OCCCCC(=O)NCCS)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C49H47N5O8S/c1-58-43-22-37-39(51-26-34-20-32-9-3-5-11-41(32)53(34)48(37)56)24-45(43)61-28-30-17-31(19-36(18-30)60-15-8-7-13-47(55)50-14-16-63)29-62-46-25-40-38(23-44(46)59-2)49(57)54-35(27-52-40)21-33-10-4-6-12-42(33)54/h3-6,9-12,17-19,22-27,34-35,63H,7-8,13-16,20-21,28-29H2,1-2H3,(H,50,55)/t34-,35-/m0/s1
InChIKeyLRIQOIRZNBFWKT-PXLJZGITSA-N
MW866.01 g/mol
LogP8.03
Rot. Bonds16

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

5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide (PubChem CID 46869550) has the molecular formula C49H47N5O8S and a molecular weight of 866.01 g/mol. Its IUPAC name is 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide.

Molecular Properties

Compound Name5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide
PubChem CID46869550
Molecular FormulaC49H47N5O8S
Molecular Weight866.01 g/mol
Exact Mass865.31
IUPAC Name5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(OCCCCC(=O)NCCS)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C49H47N5O8S/c1-58-43-22-37-39(51-26-34-20-32-9-3-5-11-41(32)53(34)48(37)56)24-45(43)61-28-30-17-31(19-36(18-30)60-15-8-7-13-47(55)50-14-16-63)29-62-46-25-40-38(23-44(46)59-2)49(57)54-35(27-52-40)21-33-10-4-6-12-42(33)54/h3-6,9-12,17-19,22-27,34-35,63H,7-8,13-16,20-21,28-29H2,1-2H3,(H,50,55)/t34-,35-/m0/s1
InChIKeyLRIQOIRZNBFWKT-PXLJZGITSA-N
XLogP8.03
TPSA140.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.01
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide?
The IUPAC name of 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide (CID 46869550) is 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide.
What is the SMILES notation for 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide?
The canonical SMILES for 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(OCCCCC(=O)NCCS)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide?
The InChIKey is LRIQOIRZNBFWKT-PXLJZGITSA-N. The full InChI is InChI=1S/C49H47N5O8S/c1-58-43-22-37-39(51-26-34-20-32-9-3-5-11-41(32)53(34)48(37)56)24-45(43)61-28-30-17-31(19-36(18-30)60-15-8-7-13-47(55)50-14-16-63)29-62-46-25-40-38(23-44(46)59-2)49(57)54-35(27-52-40)21-33-10-4-6-12-42(33)54/h3-6,9-12,17-19,22-27,34-35,63H,7-8,13-16,20-21,28-29H2,1-2H3,(H,50,55)/t34-,35-/m0/s1.
What are the key properties of 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide?
5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide has a molecular weight of 866.01 g/mol, XLogP of 8.03, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-(2-sulfanylethyl)pentanamide is sourced from PubChem (CID 46869550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).