N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C48H51N5O8 — CID 144790966

IUPACN-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCOc1cc2c(cc1OCCCCCC(=O)N1CCc3c1cc(OCc1ccc(NC(=O)CCCCCN4C(=O)C=CC4=O)cc1)c1ccccc31)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C48H51N5O8/c1-59-42-27-38-39(49-30-34-11-10-24-51(34)48(38)58)28-43(42)60-26-9-3-5-15-45(55)52-25-22-36-35-12-6-7-13-37(35)41(29-40(36)52)61-31-32-16-18-33(19-17-32)50-44(54)14-4-2-8-23-53-46(56)20-21-47(53)57/h6-7,12-13,16-21,27-30,34H,2-5,8-11,14-15,22-26,31H2,1H3,(H,50,54)/t34-/m0/s1
InChIKeyFSVIAIARIKAWKU-UMSFTDKQSA-N
MW825.96 g/mol
LogP7.70
Rot. Bonds18

About N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 144790966) has the molecular formula C48H51N5O8 and a molecular weight of 825.96 g/mol. Its IUPAC name is N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID144790966
Molecular FormulaC48H51N5O8
Molecular Weight825.96 g/mol
Exact Mass825.37
IUPAC NameN-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCOc1cc2c(cc1OCCCCCC(=O)N1CCc3c1cc(OCc1ccc(NC(=O)CCCCCN4C(=O)C=CC4=O)cc1)c1ccccc31)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C48H51N5O8/c1-59-42-27-38-39(49-30-34-11-10-24-51(34)48(38)58)28-43(42)60-26-9-3-5-15-45(55)52-25-22-36-35-12-6-7-13-37(35)41(29-40(36)52)61-31-32-16-18-33(19-17-32)50-44(54)14-4-2-8-23-53-46(56)20-21-47(53)57/h6-7,12-13,16-21,27-30,34H,2-5,8-11,14-15,22-26,31H2,1H3,(H,50,54)/t34-/m0/s1
InChIKeyFSVIAIARIKAWKU-UMSFTDKQSA-N
XLogP7.70
TPSA147.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.96
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide with MolForge

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Related Compounds

(6aS)-3-[6-(5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 10984401
(6aS)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 11006239
5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide
CID 102104962
methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate
CID 126639940
[4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 156901696
(6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468434
(6aS)-3-(7-carbazol-9-ylheptoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468432
(6aS)-6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-5-methyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145040765
methyl 4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxylate
CID 68843365
methyl 4-[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 71606245
3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide
CID 10436613
(6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 57394141

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 144790966) is N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is COc1cc2c(cc1OCCCCCC(=O)N1CCc3c1cc(OCc1ccc(NC(=O)CCCCCN4C(=O)C=CC4=O)cc1)c1ccccc31)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is FSVIAIARIKAWKU-UMSFTDKQSA-N. The full InChI is InChI=1S/C48H51N5O8/c1-59-42-27-38-39(49-30-34-11-10-24-51(34)48(38)58)28-43(42)60-26-9-3-5-15-45(55)52-25-22-36-35-12-6-7-13-37(35)41(29-40(36)52)61-31-32-16-18-33(19-17-32)50-44(54)14-4-2-8-23-53-46(56)20-21-47(53)57/h6-7,12-13,16-21,27-30,34H,2-5,8-11,14-15,22-26,31H2,1H3,(H,50,54)/t34-/m0/s1.
What are the key properties of N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 825.96 g/mol, XLogP of 7.70, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 144790966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).