(4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide

C57H62F3N7O8S2 — CID 145028389

IUPAC(4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide
SMILESCCCC/C=N/NC(=O)CCCSS[C@@](C)(CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1)C(F)(F)F
InChIInChI=1S/C57H62F3N7O8S2/c1-5-6-11-20-63-65-53(69)17-12-21-76-77-56(2,57(58,59)60)19-18-52(68)64-39-23-35(33-74-50-29-44-42(27-48(50)72-3)54(70)66-40(31-61-44)25-37-13-7-9-15-46(37)66)22-36(24-39)34-75-51-30-45-43(28-49(51)73-4)55(71)67-41(32-62-45)26-38-14-8-10-16-47(38)67/h7-10,13-16,20,22-24,27-30,40-41,61-62H,5-6,11-12,17-19,21,25-26,31-34H2,1-4H3,(H,64,68)(H,65,69)/b63-20+/t40-,41?,56-/m0/s1
InChIKeyAOATWILFFZOOHN-NJKYIYMISA-N
MW1094.29 g/mol
LogP11.35
Rot. Bonds22

About (4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide

(4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide (PubChem CID 145028389) has the molecular formula C57H62F3N7O8S2 and a molecular weight of 1094.29 g/mol. Its IUPAC name is (4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide.

Molecular Properties

Compound Name(4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide
PubChem CID145028389
Molecular FormulaC57H62F3N7O8S2
Molecular Weight1094.29 g/mol
Exact Mass1093.41
IUPAC Name(4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide
SMILESCCCC/C=N/NC(=O)CCCSS[C@@](C)(CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1)C(F)(F)F
InChIInChI=1S/C57H62F3N7O8S2/c1-5-6-11-20-63-65-53(69)17-12-21-76-77-56(2,57(58,59)60)19-18-52(68)64-39-23-35(33-74-50-29-44-42(27-48(50)72-3)54(70)66-40(31-61-44)25-37-13-7-9-15-46(37)66)22-36(24-39)34-75-51-30-45-43(28-49(51)73-4)55(71)67-41(32-62-45)26-38-14-8-10-16-47(38)67/h7-10,13-16,20,22-24,27-30,40-41,61-62H,5-6,11-12,17-19,21,25-26,31-34H2,1-4H3,(H,64,68)(H,65,69)/b63-20+/t40-,41?,56-/m0/s1
InChIKeyAOATWILFFZOOHN-NJKYIYMISA-N
XLogP11.35
TPSA172.16 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.29
LogP ≤ 511.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide?
The IUPAC name of (4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide (CID 145028389) is (4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide.
What is the SMILES notation for (4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide?
The canonical SMILES for (4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide is CCCC/C=N/NC(=O)CCCSS[C@@](C)(CCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1)C(F)(F)F.
What is the InChIKey of (4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide?
The InChIKey is AOATWILFFZOOHN-NJKYIYMISA-N. The full InChI is InChI=1S/C57H62F3N7O8S2/c1-5-6-11-20-63-65-53(69)17-12-21-76-77-56(2,57(58,59)60)19-18-52(68)64-39-23-35(33-74-50-29-44-42(27-48(50)72-3)54(70)66-40(31-61-44)25-37-13-7-9-15-46(37)66)22-36(24-39)34-75-51-30-45-43(28-49(51)73-4)55(71)67-41(32-62-45)26-38-14-8-10-16-47(38)67/h7-10,13-16,20,22-24,27-30,40-41,61-62H,5-6,11-12,17-19,21,25-26,31-34H2,1-4H3,(H,64,68)(H,65,69)/b63-20+/t40-,41?,56-/m0/s1.
What are the key properties of (4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide?
(4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide has a molecular weight of 1094.29 g/mol, XLogP of 11.35, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-5,5,5-trifluoro-4-methyl-4-[[4-oxo-4-[(2E)-2-pentylidenehydrazinyl]butyl]disulfanyl]pentanamide is sourced from PubChem (CID 145028389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).