(2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate

C54H50N6O12S — CID 163888761

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate
SMILESC=Nc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(CSC3CC(=O)N(CCC(=O)ON4C(=O)CCC4=O)C3=O)c2)c(OC)cc1C(=O)N1CCc2ccccc21
InChIInChI=1S/C54H50N6O12S/c1-55-39-24-45(43(68-2)22-37(39)52(65)57-16-14-34-8-4-6-10-41(34)57)70-28-31-18-32(20-33(19-31)30-73-47-26-50(63)58(54(47)67)17-15-51(64)72-60-48(61)12-13-49(60)62)29-71-46-25-40-38(23-44(46)69-3)53(66)59-36(27-56-40)21-35-9-5-7-11-42(35)59/h4-11,18-20,22-25,36,47,56H,1,12-17,21,26-30H2,2-3H3/t36-,47?/m0/s1
InChIKeyPZTFFGJBKRQKRJ-RFZGZXHISA-N
MW1007.09 g/mol
LogP6.75
Rot. Bonds17

About (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate (PubChem CID 163888761) has the molecular formula C54H50N6O12S and a molecular weight of 1007.09 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate
PubChem CID163888761
Molecular FormulaC54H50N6O12S
Molecular Weight1007.09 g/mol
Exact Mass1006.32
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate
SMILESC=Nc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(CSC3CC(=O)N(CCC(=O)ON4C(=O)CCC4=O)C3=O)c2)c(OC)cc1C(=O)N1CCc2ccccc21
InChIInChI=1S/C54H50N6O12S/c1-55-39-24-45(43(68-2)22-37(39)52(65)57-16-14-34-8-4-6-10-41(34)57)70-28-31-18-32(20-33(19-31)30-73-47-26-50(63)58(54(47)67)17-15-51(64)72-60-48(61)12-13-49(60)62)29-71-46-25-40-38(23-44(46)69-3)53(66)59-36(27-56-40)21-35-9-5-7-11-42(35)59/h4-11,18-20,22-25,36,47,56H,1,12-17,21,26-30H2,2-3H3/t36-,47?/m0/s1
InChIKeyPZTFFGJBKRQKRJ-RFZGZXHISA-N
XLogP6.75
TPSA202.99 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.09
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate
CID 163838598
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 164803645
(2,5-dioxocyclopentyl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-5-(methylideneamino)phenoxy]methyl]-N-methylanilino]butanoate
CID 154934156
methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate
CID 59440256
(2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate
CID 88917779
(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate
CID 163698784
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 118931305
(12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 137409893
9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 155174770
3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid
CID 91035754
N-[(2S)-1-[[1-[3-[[2-methoxy-4-methyl-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 134445040
(2,5-dioxopyrrolidin-1-yl) 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]butanoate
CID 137409886

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate (CID 163888761) is (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate is C=Nc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(CSC3CC(=O)N(CCC(=O)ON4C(=O)CCC4=O)C3=O)c2)c(OC)cc1C(=O)N1CCc2ccccc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate?
The InChIKey is PZTFFGJBKRQKRJ-RFZGZXHISA-N. The full InChI is InChI=1S/C54H50N6O12S/c1-55-39-24-45(43(68-2)22-37(39)52(65)57-16-14-34-8-4-6-10-41(34)57)70-28-31-18-32(20-33(19-31)30-73-47-26-50(63)58(54(47)67)17-15-51(64)72-60-48(61)12-13-49(60)62)29-71-46-25-40-38(23-44(46)69-3)53(66)59-36(27-56-40)21-35-9-5-7-11-42(35)59/h4-11,18-20,22-25,36,47,56H,1,12-17,21,26-30H2,2-3H3/t36-,47?/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate has a molecular weight of 1007.09 g/mol, XLogP of 6.75, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[3-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]phenyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 163888761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).