N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C175H180N36O27 — CID 167607662

IUPACN-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESC=C1C[C@@H]2C=Nc3cc(OCCCC(=O)Nc4cc(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)NCCCO)n(C)c6)n(C)c5)n(C)c4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(C)=O)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(N)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(OC)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1
InChIInChI=1S/C46H45N9O7.C45H45N9O7.C44H44N10O6.C40H46N8O7/c1-26-14-33-21-47-35-20-40(27(2)15-34(35)45(60)55(33)22-26)62-13-7-8-42(58)49-41-25-53(6)43(50-41)39(57)17-29-16-37(51(4)23-29)44(59)48-32-19-38(52(5)24-32)46(61)54-12-11-31-18-30(28(3)56)9-10-36(31)54;1-26-14-31-21-46-34-20-39(27(2)15-33(34)44(58)54(31)22-26)61-13-7-8-41(56)48-40-25-52(5)42(49-40)38(55)17-28-16-36(50(3)23-28)43(57)47-30-19-37(51(4)24-30)45(59)53-12-11-29-18-32(60-6)9-10-35(29)53;1-25-13-31-20-46-33-19-38(26(2)14-32(33)43(58)54(31)21-25)60-12-6-7-40(56)48-39-24-52(5)41(49-39)37(55)16-27-15-35(50(3)22-27)42(57)47-30-18-36(51(4)23-30)44(59)53-11-10-28-17-29(45)8-9-34(28)53;1-24-12-29-19-42-31-18-36(25(2)13-30(31)40(54)48(29)20-24)55-11-6-8-37(51)43-27-16-32(46(4)22-27)35(50)15-26-14-33(45(3)21-26)39(53)44-28-17-34(47(5)23-28)38(52)41-9-7-10-49/h9-12,15-16,18-21,23-25,33H,1,7-8,13-14,17,22H2,2-6H3,(H,48,59)(H,49,58);9-12,15-16,18-21,23-25,31H,1,7-8,13-14,17,22H2,2-6H3,(H,47,57)(H,48,56);8-11,14-15,17-20,22-24,31H,1,6-7,12-13,16,21,45H2,2-5H3,(H,47,57)(H,48,56);13-14,16-19,21-23,29,49H,1,6-12,15,20H2,2-5H3,(H,41,52)(H,43,51)(H,44,53)/t33-;2*31-;29-/m0001/s1
InChIKeyKPJOYSHDZKFGBC-YUOWSILOSA-N
MW3219.59 g/mol
LogP21.91
Rot. Bonds53

About N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 167607662) has the molecular formula C175H180N36O27 and a molecular weight of 3219.59 g/mol. Its IUPAC name is N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID167607662
Molecular FormulaC175H180N36O27
Molecular Weight3219.59 g/mol
Exact Mass3217.38
IUPAC NameN-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESC=C1C[C@@H]2C=Nc3cc(OCCCC(=O)Nc4cc(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)NCCCO)n(C)c6)n(C)c5)n(C)c4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(C)=O)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(N)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(OC)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1
InChIInChI=1S/C46H45N9O7.C45H45N9O7.C44H44N10O6.C40H46N8O7/c1-26-14-33-21-47-35-20-40(27(2)15-34(35)45(60)55(33)22-26)62-13-7-8-42(58)49-41-25-53(6)43(50-41)39(57)17-29-16-37(51(4)23-29)44(59)48-32-19-38(52(5)24-32)46(61)54-12-11-31-18-30(28(3)56)9-10-36(31)54;1-26-14-31-21-46-34-20-39(27(2)15-33(34)44(58)54(31)22-26)61-13-7-8-41(56)48-40-25-52(5)42(49-40)38(55)17-28-16-36(50(3)23-28)43(57)47-30-19-37(51(4)24-30)45(59)53-12-11-29-18-32(60-6)9-10-35(29)53;1-25-13-31-20-46-33-19-38(26(2)14-32(33)43(58)54(31)21-25)60-12-6-7-40(56)48-39-24-52(5)41(49-39)37(55)16-27-15-35(50(3)22-27)42(57)47-30-18-36(51(4)23-30)44(59)53-11-10-28-17-29(45)8-9-34(28)53;1-24-12-29-19-42-31-18-36(25(2)13-30(31)40(54)48(29)20-24)55-11-6-8-37(51)43-27-16-32(46(4)22-27)35(50)15-26-14-33(45(3)21-26)39(53)44-28-17-34(47(5)23-28)38(52)41-9-7-10-49/h9-12,15-16,18-21,23-25,33H,1,7-8,13-14,17,22H2,2-6H3,(H,48,59)(H,49,58);9-12,15-16,18-21,23-25,31H,1,7-8,13-14,17,22H2,2-6H3,(H,47,57)(H,48,56);8-11,14-15,17-20,22-24,31H,1,6-7,12-13,16,21,45H2,2-5H3,(H,47,57)(H,48,56);13-14,16-19,21-23,29,49H,1,6-12,15,20H2,2-5H3,(H,41,52)(H,43,51)(H,44,53)/t33-;2*31-;29-/m0001/s1
InChIKeyKPJOYSHDZKFGBC-YUOWSILOSA-N
XLogP21.91
TPSA734.16 Ų
H-Bond Donors11
H-Bond Acceptors50
Rotatable Bonds53
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003219.59
LogP ≤ 521.91
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 167607662) is N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is C=C1C[C@@H]2C=Nc3cc(OCCCC(=O)Nc4cc(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)NCCCO)n(C)c6)n(C)c5)n(C)c4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(C(C)=O)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(N)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCCC(=O)Nc4cn(C)c(C(=O)Cc5cc(C(=O)Nc6cc(C(=O)n7ccc8cc(OC)ccc87)n(C)c6)n(C)c5)n4)c(C)cc3C(=O)N2C1.
What is the InChIKey of N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is KPJOYSHDZKFGBC-YUOWSILOSA-N. The full InChI is InChI=1S/C46H45N9O7.C45H45N9O7.C44H44N10O6.C40H46N8O7/c1-26-14-33-21-47-35-20-40(27(2)15-34(35)45(60)55(33)22-26)62-13-7-8-42(58)49-41-25-53(6)43(50-41)39(57)17-29-16-37(51(4)23-29)44(59)48-32-19-38(52(5)24-32)46(61)54-12-11-31-18-30(28(3)56)9-10-36(31)54;1-26-14-31-21-46-34-20-39(27(2)15-33(34)44(58)54(31)22-26)61-13-7-8-41(56)48-40-25-52(5)42(49-40)38(55)17-28-16-36(50(3)23-28)43(57)47-30-19-37(51(4)24-30)45(59)53-12-11-29-18-32(60-6)9-10-35(29)53;1-25-13-31-20-46-33-19-38(26(2)14-32(33)43(58)54(31)21-25)60-12-6-7-40(56)48-39-24-52(5)41(49-39)37(55)16-27-15-35(50(3)22-27)42(57)47-30-18-36(51(4)23-30)44(59)53-11-10-28-17-29(45)8-9-34(28)53;1-24-12-29-19-42-31-18-36(25(2)13-30(31)40(54)48(29)20-24)55-11-6-8-37(51)43-27-16-32(46(4)22-27)35(50)15-26-14-33(45(3)21-26)39(53)44-28-17-34(47(5)23-28)38(52)41-9-7-10-49/h9-12,15-16,18-21,23-25,33H,1,7-8,13-14,17,22H2,2-6H3,(H,48,59)(H,49,58);9-12,15-16,18-21,23-25,31H,1,7-8,13-14,17,22H2,2-6H3,(H,47,57)(H,48,56);8-11,14-15,17-20,22-24,31H,1,6-7,12-13,16,21,45H2,2-5H3,(H,47,57)(H,48,56);13-14,16-19,21-23,29,49H,1,6-12,15,20H2,2-5H3,(H,41,52)(H,43,51)(H,44,53)/t33-;2*31-;29-/m0001/s1.
What are the key properties of N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 3219.59 g/mol, XLogP of 21.91, 53 rotatable bonds, 11 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-acetylindole-1-carbonyl)-1-methylpyrrol-3-yl]-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-methylimidazol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-aminoindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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-methylimidazol-2-yl]-2-oxoethyl]-N-[5-(5-methoxyindole-1-carbonyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;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]-N-[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 167607662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).