(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

C59H61Cl2N6O14PS2 — CID 118268190

IUPAC(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
SMILESCN(CCN(C)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(O)O)c3ccccc43)(C1)C2)C(=O)OCc1ccccc1SSC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C59H61Cl2N6O14PS2/c1-63(56(75)79-30-35-12-5-10-17-47(35)84-83-31-42(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)80-45-24-43-51(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)81-82(77)78/h5-10,12-17,19-20,24-25,36-37,42,77-78H,3-4,11,18,21-23,26-34H2,1-2H3,(H,62,68)(H,71,72)/t36-,37-,42+,58?,59?/m1/s1
InChIKeyMLRBHVFKMXCUNM-ZVADPGFQSA-N
MW1244.18 g/mol
LogP9.29
Rot. Bonds24

About (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

(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 (PubChem CID 118268190) has the molecular formula C59H61Cl2N6O14PS2 and a molecular weight of 1244.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118268190
Molecular FormulaC59H61Cl2N6O14PS2
Molecular Weight1244.18 g/mol
Exact Mass1242.28
IUPAC Name(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
SMILESCN(CCN(C)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(O)O)c3ccccc43)(C1)C2)C(=O)OCc1ccccc1SSC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C59H61Cl2N6O14PS2/c1-63(56(75)79-30-35-12-5-10-17-47(35)84-83-31-42(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)80-45-24-43-51(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)81-82(77)78/h5-10,12-17,19-20,24-25,36-37,42,77-78H,3-4,11,18,21-23,26-34H2,1-2H3,(H,62,68)(H,71,72)/t36-,37-,42+,58?,59?/m1/s1
InChIKeyMLRBHVFKMXCUNM-ZVADPGFQSA-N
XLogP9.29
TPSA253.17 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.18
LogP ≤ 59.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(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
[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
[(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-[(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
[1-(chloromethyl)-3-[1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl]-5-formylpyrrole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphite
CID 155063664
[(1S)-1-(chloromethyl)-3-[[5-[(1S)-1-(chloromethyl)-5-[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]ethyl-methylcarbamoyl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophen-2-yl]-hydroxymethyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 139380561
(2S,3S,4S,5S,6S)-6-[[(1S)-3-[5-[(1S)-5-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118254353
(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-[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
[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 170453187

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(CCN(C)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(O)O)c3ccccc43)(C1)C2)C(=O)OCc1ccccc1SSC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is MLRBHVFKMXCUNM-ZVADPGFQSA-N. The full InChI is InChI=1S/C59H61Cl2N6O14PS2/c1-63(56(75)79-30-35-12-5-10-17-47(35)84-83-31-42(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)80-45-24-43-51(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)81-82(77)78/h5-10,12-17,19-20,24-25,36-37,42,77-78H,3-4,11,18,21-23,26-34H2,1-2H3,(H,62,68)(H,71,72)/t36-,37-,42+,58?,59?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1244.18 g/mol, XLogP of 9.29, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118268190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).