4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide

C80H90N12O13S4 — CID 160615256

IUPAC4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cccc(C(=O)Cc3cc(C(=O)NCC(C)(C)SSC)n(C)c3)n1)N=C[C@@H]1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCCCC(=O)O)N=C[C@@H]1Cc3ccccc3CN1C2=O.CSSC(C)(C)CNC(=O)c1cc(CC(=O)c2cccc(N)n2)cn1C
InChIInChI=1S/C40H44N6O6S2.C22H22N2O5.C18H24N4O2S2/c1-40(2,54-53-5)24-42-38(49)32-16-25(22-45(32)3)17-33(47)30-12-8-13-36(43-30)44-37(48)14-9-15-52-35-20-31-29(19-34(35)51-4)39(50)46-23-27-11-7-6-10-26(27)18-28(46)21-41-31;1-28-19-10-17-18(11-20(19)29-8-4-7-21(25)26)23-12-16-9-14-5-2-3-6-15(14)13-24(16)22(17)27;1-18(2,26-25-4)11-20-17(24)14-8-12(10-22(14)3)9-15(23)13-6-5-7-16(19)21-13/h6-8,10-13,16,19-22,28H,9,14-15,17-18,23-24H2,1-5H3,(H,42,49)(H,43,44,48);2-3,5-6,10-12,16H,4,7-9,13H2,1H3,(H,25,26);5-8,10H,9,11H2,1-4H3,(H2,19,21)(H,20,24)/t28-;16-;/m00./s1
InChIKeyRFZULSFIFYUPPO-URXXFPGASA-N
MW1555.94 g/mol
LogP12.62
Rot. Bonds29

About 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide

4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide (PubChem CID 160615256) has the molecular formula C80H90N12O13S4 and a molecular weight of 1555.94 g/mol. Its IUPAC name is 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide
PubChem CID160615256
Molecular FormulaC80H90N12O13S4
Molecular Weight1555.94 g/mol
Exact Mass1554.56
IUPAC Name4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cccc(C(=O)Cc3cc(C(=O)NCC(C)(C)SSC)n(C)c3)n1)N=C[C@@H]1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCCCC(=O)O)N=C[C@@H]1Cc3ccccc3CN1C2=O.CSSC(C)(C)CNC(=O)c1cc(CC(=O)c2cccc(N)n2)cn1C
InChIInChI=1S/C40H44N6O6S2.C22H22N2O5.C18H24N4O2S2/c1-40(2,54-53-5)24-42-38(49)32-16-25(22-45(32)3)17-33(47)30-12-8-13-36(43-30)44-37(48)14-9-15-52-35-20-31-29(19-34(35)51-4)39(50)46-23-27-11-7-6-10-26(27)18-28(46)21-41-31;1-28-19-10-17-18(11-20(19)29-8-4-7-21(25)26)23-12-16-9-14-5-2-3-6-15(14)13-24(16)22(17)27;1-18(2,26-25-4)11-20-17(24)14-8-12(10-22(14)3)9-15(23)13-6-5-7-16(19)21-13/h6-8,10-13,16,19-22,28H,9,14-15,17-18,23-24H2,1-5H3,(H,42,49)(H,43,44,48);2-3,5-6,10-12,16H,4,7-9,13H2,1H3,(H,25,26);5-8,10H,9,11H2,1-4H3,(H2,19,21)(H,20,24)/t28-;16-;/m00./s1
InChIKeyRFZULSFIFYUPPO-URXXFPGASA-N
XLogP12.62
TPSA322.66 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.94
LogP ≤ 512.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide
CID 155429474
4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
CID 142617347
4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]-N-[5-[2-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]-1-methylpyrrol-3-yl]butanamide
CID 159932185
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[4-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]phenyl]imidazole-2-carboxamide
CID 155566255
4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
CID 122502747
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[4-[1-methyl-5-[(2-methyl-2-sulfanylpropyl)carbamoyl]pyrrol-3-yl]phenyl]imidazole-2-carboxamide
CID 155429502
4-[2-[4-[4-[[(6aR)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methyl-N-[1-methyl-5-[3-[(2-methylpropan-2-yl)oxy]propylcarbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 167701204
4-[2-[4-[4-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrol-2-yl]-2-oxoethyl]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 158250495
3-[3-[[(6aS,8Z)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 122550407
N-[9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-3-yl]-4-methyl-4-(methyldisulfanyl)pentanamide
CID 129299113
S-[3-[[4-[[4-[[4-[[4-[4-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]propyl] ethanethioate
CID 59440158
4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide
CID 158240406

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide?
The IUPAC name of 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide (CID 160615256) is 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cccc(C(=O)Cc3cc(C(=O)NCC(C)(C)SSC)n(C)c3)n1)N=C[C@@H]1Cc3ccccc3CN1C2=O.COc1cc2c(cc1OCCCC(=O)O)N=C[C@@H]1Cc3ccccc3CN1C2=O.CSSC(C)(C)CNC(=O)c1cc(CC(=O)c2cccc(N)n2)cn1C.
What is the InChIKey of 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide?
The InChIKey is RFZULSFIFYUPPO-URXXFPGASA-N. The full InChI is InChI=1S/C40H44N6O6S2.C22H22N2O5.C18H24N4O2S2/c1-40(2,54-53-5)24-42-38(49)32-16-25(22-45(32)3)17-33(47)30-12-8-13-36(43-30)44-37(48)14-9-15-52-35-20-31-29(19-34(35)51-4)39(50)46-23-27-11-7-6-10-26(27)18-28(46)21-41-31;1-28-19-10-17-18(11-20(19)29-8-4-7-21(25)26)23-12-16-9-14-5-2-3-6-15(14)13-24(16)22(17)27;1-18(2,26-25-4)11-20-17(24)14-8-12(10-22(14)3)9-15(23)13-6-5-7-16(19)21-13/h6-8,10-13,16,19-22,28H,9,14-15,17-18,23-24H2,1-5H3,(H,42,49)(H,43,44,48);2-3,5-6,10-12,16H,4,7-9,13H2,1H3,(H,25,26);5-8,10H,9,11H2,1-4H3,(H2,19,21)(H,20,24)/t28-;16-;/m00./s1.
What are the key properties of 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide?
4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide has a molecular weight of 1555.94 g/mol, XLogP of 12.62, 29 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid;4-[2-[6-[4-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-2-pyridinyl]-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;4-[2-(6-amino-2-pyridinyl)-2-oxoethyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 160615256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).