[3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium

C51H53BrClN5O11P+ — CID 155063559

IUPAC[3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium
SMILESCN(CCCCCCC(=O)NCCC(=O)Nc1cc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(OC(O)O)c2ccccc32)ccc1/C=C/C(=O)N1CCc2c1cc(O[P+](=O)O)c1ccccc21)C(=O)CBr
InChIInChI=1S/C51H52BrClN5O11P/c1-56(49(63)29-52)24-9-3-2-4-14-45(59)54-23-21-46(60)55-40-26-32(16-19-48(62)58-31-34(30-53)50-39-13-8-7-12-38(39)43(28-42(50)58)68-51(64)65)15-17-33(40)18-20-47(61)57-25-22-36-35-10-5-6-11-37(35)44(27-41(36)57)69-70(66)67/h5-8,10-13,15-20,26-28,34,51,64-65H,2-4,9,14,21-25,29-31H2,1H3,(H2-,54,55,59,60,61,66,67)/p+1/b19-16+/t34-/m1/s1
InChIKeyWKUGUSQDLULVCU-WUIQFKRYSA-O
MW1058.34 g/mol
LogP7.90
Rot. Bonds21

About [3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium

[3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium (PubChem CID 155063559) has the molecular formula C51H53BrClN5O11P+ and a molecular weight of 1058.34 g/mol. Its IUPAC name is [3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium
PubChem CID155063559
Molecular FormulaC51H53BrClN5O11P+
Molecular Weight1058.34 g/mol
Exact Mass1056.23
IUPAC Name[3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium
SMILESCN(CCCCCCC(=O)NCCC(=O)Nc1cc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(OC(O)O)c2ccccc32)ccc1/C=C/C(=O)N1CCc2c1cc(O[P+](=O)O)c1ccccc21)C(=O)CBr
InChIInChI=1S/C51H52BrClN5O11P/c1-56(49(63)29-52)24-9-3-2-4-14-45(59)54-23-21-46(60)55-40-26-32(16-19-48(62)58-31-34(30-53)50-39-13-8-7-12-38(39)43(28-42(50)58)68-51(64)65)15-17-33(40)18-20-47(61)57-25-22-36-35-10-5-6-11-37(35)44(27-41(36)57)69-70(66)67/h5-8,10-13,15-20,26-28,34,51,64-65H,2-4,9,14,21-25,29-31H2,1H3,(H2-,54,55,59,60,61,66,67)/p+1/b19-16+/t34-/m1/s1
InChIKeyWKUGUSQDLULVCU-WUIQFKRYSA-O
XLogP7.90
TPSA215.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.34
LogP ≤ 57.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 117889589
N-[3-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide;ditert-butyl hydrogen phosphate
CID 117889623
N-[3-[2,5-bis[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 117889624
[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexylamino]propylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 117889700
[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexylamino]propylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 117889830
[(1S)-3-[5-[(1S)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 117889858
[(1S)-3-[5-[(1S)-5-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-3-methylbutyl]amino]pentyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 117889866
[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]ethyl]-N-methylcarbamate
CID 117890022
9H-fluoren-9-ylmethyl N-[3-[2,5-bis[(E)-3-[(1S)-5-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]anilino]-3-oxopropyl]carbamate
CID 117890101
[1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[6-(2,5-dioxopyrrol-1-yl)hexyl-methylamino]ethyl]-N-methylcarbamate
CID 117890315
[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 117890409
(S)-1-(chloromethyl)-3-(5-((S)-1-(chloromethyl)-5-(phosphonooxy)-1 H-benzo[e]indol-3 (2H)-yl)-5-oxopentanoyl)-2,3-dihydro-1H-benzo[e]indol-5-yl 2-(6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-methylhexanamido)ethyl(methyl)carbamate
CID 117894836

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium (CID 155063559) is [3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium is CN(CCCCCCC(=O)NCCC(=O)Nc1cc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(OC(O)O)c2ccccc32)ccc1/C=C/C(=O)N1CCc2c1cc(O[P+](=O)O)c1ccccc21)C(=O)CBr.
What is the InChIKey of [3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is WKUGUSQDLULVCU-WUIQFKRYSA-O. The full InChI is InChI=1S/C51H52BrClN5O11P/c1-56(49(63)29-52)24-9-3-2-4-14-45(59)54-23-21-46(60)55-40-26-32(16-19-48(62)58-31-34(30-53)50-39-13-8-7-12-38(39)43(28-42(50)58)68-51(64)65)15-17-33(40)18-20-47(61)57-25-22-36-35-10-5-6-11-37(35)44(27-41(36)57)69-70(66)67/h5-8,10-13,15-20,26-28,34,51,64-65H,2-4,9,14,21-25,29-31H2,1H3,(H2-,54,55,59,60,61,66,67)/p+1/b19-16+/t34-/m1/s1.
What are the key properties of [3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium?
[3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1058.34 g/mol, XLogP of 7.90, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-[2-[3-[7-[(2-bromoacetyl)-methylamino]heptanoylamino]propanoylamino]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-(dihydroxymethoxy)-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 155063559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).