[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]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid)

C71H85ClF6N10O18 — CID 122553859

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]-6-hydroxy-2-methoxy-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(O)[C@@H]1CCCN1C2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C67H83ClN10O14.2C2HF3O2/c1-73-32-34-74(35-33-73)65(87)92-53-39-52-59(47-16-7-6-15-46(47)53)44(40-68)41-77(52)56(79)19-5-3-12-36-90-55-38-51-48(37-54(55)89-2)61(83)75-31-13-18-50(75)62(84)78(51)66(88)91-42-43-20-22-45(23-21-43)71-60(82)49(17-8-9-28-69)72-64(86)67(26-14-27-67)63(85)70-29-10-4-11-30-76-57(80)24-25-58(76)81;2*3-2(4,5)1(6)7/h6-7,15-16,20-25,37-39,44,49-50,62,84H,3-5,8-14,17-19,26-36,40-42,69H2,1-2H3,(H,70,85)(H,71,82)(H,72,86);2*(H,6,7)/t44-,49+,50+,62?;;/m1../s1
InChIKeyPZAZQSLUISHRJZ-KILQRXMHSA-N
MW1515.95 g/mol
LogP8.18
Rot. Bonds27

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]-6-hydroxy-2-methoxy-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]-6-hydroxy-2-methoxy-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 122553859) has the molecular formula C71H85ClF6N10O18 and a molecular weight of 1515.95 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]-6-hydroxy-2-methoxy-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]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID122553859
Molecular FormulaC71H85ClF6N10O18
Molecular Weight1515.95 g/mol
Exact Mass1514.56
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]-6-hydroxy-2-methoxy-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(O)[C@@H]1CCCN1C2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C67H83ClN10O14.2C2HF3O2/c1-73-32-34-74(35-33-73)65(87)92-53-39-52-59(47-16-7-6-15-46(47)53)44(40-68)41-77(52)56(79)19-5-3-12-36-90-55-38-51-48(37-54(55)89-2)61(83)75-31-13-18-50(75)62(84)78(51)66(88)91-42-43-20-22-45(23-21-43)71-60(82)49(17-8-9-28-69)72-64(86)67(26-14-27-67)63(85)70-29-10-4-11-30-76-57(80)24-25-58(76)81;2*3-2(4,5)1(6)7/h6-7,15-16,20-25,37-39,44,49-50,62,84H,3-5,8-14,17-19,26-36,40-42,69H2,1-2H3,(H,70,85)(H,71,82)(H,72,86);2*(H,6,7)/t44-,49+,50+,62?;;/m1../s1
InChIKeyPZAZQSLUISHRJZ-KILQRXMHSA-N
XLogP8.18
TPSA366.93 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001515.95
LogP ≤ 58.18
H-Bond Donors ≤ 57
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]-6-hydroxy-2-methoxy-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]-6-hydroxy-2-methoxy-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]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 122553859) 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]-6-hydroxy-2-methoxy-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]-6-hydroxy-2-methoxy-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]-6-hydroxy-2-methoxy-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(O)[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]-6-hydroxy-2-methoxy-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 PZAZQSLUISHRJZ-KILQRXMHSA-N. The full InChI is InChI=1S/C67H83ClN10O14.2C2HF3O2/c1-73-32-34-74(35-33-73)65(87)92-53-39-52-59(47-16-7-6-15-46(47)53)44(40-68)41-77(52)56(79)19-5-3-12-36-90-55-38-51-48(37-54(55)89-2)61(83)75-31-13-18-50(75)62(84)78(51)66(88)91-42-43-20-22-45(23-21-43)71-60(82)49(17-8-9-28-69)72-64(86)67(26-14-27-67)63(85)70-29-10-4-11-30-76-57(80)24-25-58(76)81;2*3-2(4,5)1(6)7/h6-7,15-16,20-25,37-39,44,49-50,62,84H,3-5,8-14,17-19,26-36,40-42,69H2,1-2H3,(H,70,85)(H,71,82)(H,72,86);2*(H,6,7)/t44-,49+,50+,62?;;/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]-6-hydroxy-2-methoxy-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]-6-hydroxy-2-methoxy-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 1515.95 g/mol, XLogP of 8.18, 27 rotatable bonds, 7 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]-6-hydroxy-2-methoxy-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 122553859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).