[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid)

C72H87ClF6N10O18 — CID 122553834

IUPAC[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OC(=O)N1CCN(C)CC1)c1ccccc31)N(C(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc1)C(OC)[C@@H]1CCCN1C2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C68H85ClN10O14.2C2HF3O2/c1-74-33-35-75(36-34-74)66(87)93-54-40-53-60(48-17-8-7-16-47(48)54)45(41-69)42-78(53)57(80)20-6-4-13-37-91-56-39-52-49(38-55(56)89-2)62(84)76-32-14-19-51(76)63(90-3)79(52)67(88)92-43-44-21-23-46(24-22-44)72-61(83)50(18-9-10-29-70)73-65(86)68(27-15-28-68)64(85)71-30-11-5-12-31-77-58(81)25-26-59(77)82;2*3-2(4,5)1(6)7/h7-8,16-17,21-26,38-40,45,50-51,63H,4-6,9-15,18-20,27-37,41-43,70H2,1-3H3,(H,71,85)(H,72,83)(H,73,86);2*(H,6,7)/t45-,50+,51+,63?;;/m1../s1
InChIKeyAMBSEQUYVTXVAR-RCVMMJGOSA-N
MW1529.98 g/mol
LogP8.84
Rot. Bonds28

About [4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid)

[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122553834) has the molecular formula C72H87ClF6N10O18 and a molecular weight of 1529.98 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID122553834
Molecular FormulaC72H87ClF6N10O18
Molecular Weight1529.98 g/mol
Exact Mass1528.58
IUPAC Name[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OC(=O)N1CCN(C)CC1)c1ccccc31)N(C(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc1)C(OC)[C@@H]1CCCN1C2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C68H85ClN10O14.2C2HF3O2/c1-74-33-35-75(36-34-74)66(87)93-54-40-53-60(48-17-8-7-16-47(48)54)45(41-69)42-78(53)57(80)20-6-4-13-37-91-56-39-52-49(38-55(56)89-2)62(84)76-32-14-19-51(76)63(90-3)79(52)67(88)92-43-44-21-23-46(24-22-44)72-61(83)50(18-9-10-29-70)73-65(86)68(27-15-28-68)64(85)71-30-11-5-12-31-77-58(81)25-26-59(77)82;2*3-2(4,5)1(6)7/h7-8,16-17,21-26,38-40,45,50-51,63H,4-6,9-15,18-20,27-37,41-43,70H2,1-3H3,(H,71,85)(H,72,83)(H,73,86);2*(H,6,7)/t45-,50+,51+,63?;;/m1../s1
InChIKeyAMBSEQUYVTXVAR-RCVMMJGOSA-N
XLogP8.84
TPSA355.93 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001529.98
LogP ≤ 58.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 122553834) is [4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid) is COc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OC(=O)N1CCN(C)CC1)c1ccccc31)N(C(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc1)C(OC)[C@@H]1CCCN1C2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AMBSEQUYVTXVAR-RCVMMJGOSA-N. The full InChI is InChI=1S/C68H85ClN10O14.2C2HF3O2/c1-74-33-35-75(36-34-74)66(87)93-54-40-53-60(48-17-8-7-16-47(48)54)45(41-69)42-78(53)57(80)20-6-4-13-37-91-56-39-52-49(38-55(56)89-2)62(84)76-32-14-19-51(76)63(90-3)79(52)67(88)92-43-44-21-23-46(24-22-44)72-61(83)50(18-9-10-29-70)73-65(86)68(27-15-28-68)64(85)71-30-11-5-12-31-77-58(81)25-26-59(77)82;2*3-2(4,5)1(6)7/h7-8,16-17,21-26,38-40,45,50-51,63H,4-6,9-15,18-20,27-37,41-43,70H2,1-3H3,(H,71,85)(H,72,83)(H,73,86);2*(H,6,7)/t45-,50+,51+,63?;;/m1../s1.
What are the key properties of [4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid)?
[4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1529.98 g/mol, XLogP of 8.84, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-6-amino-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]hexanoyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2,6-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122553834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).