[(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

C52H55Cl2N5O12S — CID 139380561

About [(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

[(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 (PubChem CID 139380561) has the molecular formula C52H55Cl2N5O12S and a molecular weight of 1045.01 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 139380561
• Molecular Formula: C52H55Cl2N5O12S
• Molecular Weight: 1045.01 g/mol
• Exact Mass: 1043.29
• IUPAC Name: [(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
• SMILES: CC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(OC(=O)N(C)CCN(C)C(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)c2ccccc32)s1
• InChI: InChI=1S/C52H55Cl2N5O12S/c1-32(60)70-41-26-39-48(37-10-6-4-8-35(37)41)33(28-53)30-58(39)50(64)43-12-13-44(72-43)51(65)59-31-34(29-54)49-38-11-7-5-9-36(38)42(27-40(49)59)71-52(66)56(3)18-17-55(2)45(61)16-20-67-22-24-69-25-23-68-21-19-57-46(62)14-15-47(57)63/h4-15,26-27,33-34,50,64H,16-25,28-31H2,1-3H3/t33-,34-,50?/m1/s1
• InChIKey: SXOPCWGPKXLNSU-GXJSETJXSA-N
• XLogP: 7.05
• TPSA: 185.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.01
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(O)c1ccc(C(=O)N2C[C@@H](CCl)c3c2cc(OC(=O)N(C)CCN(C)C(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)c2ccccc32)s1.

What is the InChIKey of [(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?

The InChIKey is SXOPCWGPKXLNSU-GXJSETJXSA-N. The full InChI is InChI=1S/C52H55Cl2N5O12S/c1-32(60)70-41-26-39-48(37-10-6-4-8-35(37)41)33(28-53)30-58(39)50(64)43-12-13-44(72-43)51(65)59-31-34(29-54)49-38-11-7-5-9-36(38)42(27-40(49)59)71-52(66)56(3)18-17-55(2)45(61)16-20-67-22-24-69-25-23-68-21-19-57-46(62)14-15-47(57)63/h4-15,26-27,33-34,50,64H,16-25,28-31H2,1-3H3/t33-,34-,50?/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1045.01 g/mol, XLogP of 7.05, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 139380561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).