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

C50H49N5O8S2 — CID 46869489

IUPAC5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]-N-[2-(methyldisulfanyl)ethyl]pentanamide
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(OCCCCC(=O)NCCSSC)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C50H49N5O8S2/c1-59-44-23-38-40(52-27-35-21-33-10-4-6-12-42(33)54(35)49(38)57)25-46(44)62-29-31-18-32(20-37(19-31)61-16-9-8-14-48(56)51-15-17-65-64-3)30-63-47-26-41-39(24-45(47)60-2)50(58)55-36(28-53-41)22-34-11-5-7-13-43(34)55/h4-7,10-13,18-20,23-28,35-36H,8-9,14-17,21-22,29-30H2,1-3H3,(H,51,56)/t35-,36-/m0/s1
InChIKeyKKDSPNKHGSQBCQ-ZPGRZCPFSA-N
MW912.10 g/mol
LogP9.11
Rot. Bonds18

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-(methyldisulfanyl)ethyl]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-(methyldisulfanyl)ethyl]pentanamide (PubChem CID 46869489) has the molecular formula C50H49N5O8S2 and a molecular weight of 912.10 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-(methyldisulfanyl)ethyl]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-(methyldisulfanyl)ethyl]pentanamide
PubChem CID46869489
Molecular FormulaC50H49N5O8S2
Molecular Weight912.10 g/mol
Exact Mass911.30
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-(methyldisulfanyl)ethyl]pentanamide
SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(OCCCCC(=O)NCCSSC)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C50H49N5O8S2/c1-59-44-23-38-40(52-27-35-21-33-10-4-6-12-42(33)54(35)49(38)57)25-46(44)62-29-31-18-32(20-37(19-31)61-16-9-8-14-48(56)51-15-17-65-64-3)30-63-47-26-41-39(24-45(47)60-2)50(58)55-36(28-53-41)22-34-11-5-7-13-43(34)55/h4-7,10-13,18-20,23-28,35-36H,8-9,14-17,21-22,29-30H2,1-3H3,(H,51,56)/t35-,36-/m0/s1
InChIKeyKKDSPNKHGSQBCQ-ZPGRZCPFSA-N
XLogP9.11
TPSA140.59 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.10
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-(methyldisulfanyl)ethyl]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-(methyldisulfanyl)ethyl]pentanamide (CID 46869489) 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-(methyldisulfanyl)ethyl]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-(methyldisulfanyl)ethyl]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-(methyldisulfanyl)ethyl]pentanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(OCCCCC(=O)NCCSSC)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-(methyldisulfanyl)ethyl]pentanamide?
The InChIKey is KKDSPNKHGSQBCQ-ZPGRZCPFSA-N. The full InChI is InChI=1S/C50H49N5O8S2/c1-59-44-23-38-40(52-27-35-21-33-10-4-6-12-42(33)54(35)49(38)57)25-46(44)62-29-31-18-32(20-37(19-31)61-16-9-8-14-48(56)51-15-17-65-64-3)30-63-47-26-41-39(24-45(47)60-2)50(58)55-36(28-53-41)22-34-11-5-7-13-43(34)55/h4-7,10-13,18-20,23-28,35-36H,8-9,14-17,21-22,29-30H2,1-3H3,(H,51,56)/t35-,36-/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-(methyldisulfanyl)ethyl]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-(methyldisulfanyl)ethyl]pentanamide has a molecular weight of 912.10 g/mol, XLogP of 9.11, 18 rotatable bonds, 1 hydrogen bond donors, and 12 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-(methyldisulfanyl)ethyl]pentanamide is sourced from PubChem (CID 46869489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).