3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid

C59H61Cl2N6O15PS2 — CID 118268081

IUPAC3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid
SMILESCN(CCN(C)C(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)C12CC(C(=O)N3CC(CCl)c4c3cc(OP(=O)(O)O)c3ccccc43)(C1)C2)C(=O)OCc1ccccc1SSCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C59H61Cl2N6O15PS2/c1-63(56(75)80-30-35-12-5-10-17-47(35)85-84-31-42(53(71)72)62-48(68)18-4-3-11-21-65-49(69)19-20-50(65)70)22-23-64(2)57(76)81-45-24-43-51(40-15-8-6-13-38(40)45)36(26-60)28-66(43)54(73)58-32-59(33-58,34-58)55(74)67-29-37(27-61)52-41-16-9-7-14-39(41)46(25-44(52)67)82-83(77,78)79/h5-10,12-17,19-20,24-25,36-37,42H,3-4,11,18,21-23,26-34H2,1-2H3,(H,62,68)(H,71,72)(H2,77,78,79)
InChIKeyMYAWTEACKACYSO-UHFFFAOYSA-N
MW1260.18 g/mol
LogP9.17
Rot. Bonds24

About 3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid

3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid (PubChem CID 118268081) has the molecular formula C59H61Cl2N6O15PS2 and a molecular weight of 1260.18 g/mol. Its IUPAC name is 3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid
PubChem CID118268081
Molecular FormulaC59H61Cl2N6O15PS2
Molecular Weight1260.18 g/mol
Exact Mass1258.28
IUPAC Name3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid
SMILESCN(CCN(C)C(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)C12CC(C(=O)N3CC(CCl)c4c3cc(OP(=O)(O)O)c3ccccc43)(C1)C2)C(=O)OCc1ccccc1SSCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C59H61Cl2N6O15PS2/c1-63(56(75)80-30-35-12-5-10-17-47(35)85-84-31-42(53(71)72)62-48(68)18-4-3-11-21-65-49(69)19-20-50(65)70)22-23-64(2)57(76)81-45-24-43-51(40-15-8-6-13-38(40)45)36(26-60)28-66(43)54(73)58-32-59(33-58,34-58)55(74)67-29-37(27-61)52-41-16-9-7-14-39(41)46(25-44(52)67)82-83(77,78)79/h5-10,12-17,19-20,24-25,36-37,42H,3-4,11,18,21-23,26-34H2,1-2H3,(H,62,68)(H,71,72)(H2,77,78,79)
InChIKeyMYAWTEACKACYSO-UHFFFAOYSA-N
XLogP9.17
TPSA270.24 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.18
LogP ≤ 59.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid with MolForge

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Related Compounds

(2R)-3-[[2-[[2-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-dihydroxyphosphanyloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid
CID 118268190
[(2R)-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyldisulfanyl]propyl] N-[2-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 144892025
[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 118254490
[1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 138457960
[1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate
CID 118129565
1-[6-[[(2S)-1-[[(2S)-1-[[(1S)-1-(chloromethyl)-3-[3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidine-3-thiolate;yttrium
CID 140681944
[1-[(E)-2-chloroethenyl]-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]ethyl]-N-methylcarbamate
CID 138463776
[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 89256580
[1-(chloromethyl)-3-[5-[[4-[[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 123446431
[(1S)-3-[(E)-3-[2-[3-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 121265432
(3S)-4-[[(1R)-1-carboxy-2-[2-[[(1R)-1-(chloromethyl)-2,3-dihydro-1H-cyclopenta[a]naphthalen-5-yl]oxycarbonyl-methylamino]ethyldisulfanyl]ethyl]amino]-3-[5-(diaminomethylideneamino)pentanoylamino]-4-oxobutanoic acid
CID 130306456
[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-[2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoylamino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-methylphosphinic acid;[8-(chloromethyl)-6-[3-[1-(chloromethyl)-5-[2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoylamino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl]oxy-methylphosphinic acid;[8-(chloromethyl)-6-[3-[8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 160706077

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid?
The IUPAC name of 3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid (CID 118268081) is 3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid is CN(CCN(C)C(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)C12CC(C(=O)N3CC(CCl)c4c3cc(OP(=O)(O)O)c3ccccc43)(C1)C2)C(=O)OCc1ccccc1SSCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid?
The InChIKey is MYAWTEACKACYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61Cl2N6O15PS2/c1-63(56(75)80-30-35-12-5-10-17-47(35)85-84-31-42(53(71)72)62-48(68)18-4-3-11-21-65-49(69)19-20-50(65)70)22-23-64(2)57(76)81-45-24-43-51(40-15-8-6-13-38(40)45)36(26-60)28-66(43)54(73)58-32-59(33-58,34-58)55(74)67-29-37(27-61)52-41-16-9-7-14-39(41)46(25-44(52)67)82-83(77,78)79/h5-10,12-17,19-20,24-25,36-37,42H,3-4,11,18,21-23,26-34H2,1-2H3,(H,62,68)(H,71,72)(H2,77,78,79).
What are the key properties of 3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid?
3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid has a molecular weight of 1260.18 g/mol, XLogP of 9.17, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[[1-(chloromethyl)-3-[3-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoic acid is sourced from PubChem (CID 118268081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).