[(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

C54H61Cl2N6O13PS2 — CID 144892025

About [(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

[(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 (PubChem CID 144892025) has the molecular formula C54H61Cl2N6O13PS2 and a molecular weight of 1168.12 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 144892025
• Molecular Formula: C54H61Cl2N6O13PS2
• Molecular Weight: 1168.12 g/mol
• Exact Mass: 1166.29
• IUPAC Name: [(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
• SMILES: C[C@H](COC(=O)N(C)CCN(C)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3ccccc43)(C1)C2)SSCCNC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C54H61Cl2N6O13PS2/c1-33(78-77-22-18-57-44(63)15-5-4-10-19-60-45(64)16-17-46(60)65)29-73-51(68)58(2)20-21-59(3)52(69)74-42-23-40-47(38-13-8-6-11-36(38)42)34(25-55)27-61(40)49(66)53-30-54(31-53,32-53)50(67)62-28-35(26-56)48-39-14-9-7-12-37(39)43(24-41(48)62)75-76(70,71)72/h6-9,11-14,16-17,23-24,33-35H,4-5,10,15,18-22,25-32H2,1-3H3,(H,57,63)(H2,70,71,72)/t33-,34-,35-,53?,54?/m1/s1
• InChIKey: XGIZUXHGQXEGTR-YKWAERPESA-N
• XLogP: 8.54
• TPSA: 232.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.12
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C[C@H](COC(=O)N(C)CCN(C)C(=O)Oc1cc2c(c3ccccc13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3ccccc43)(C1)C2)SSCCNC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of [(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?

The InChIKey is XGIZUXHGQXEGTR-YKWAERPESA-N. The full InChI is InChI=1S/C54H61Cl2N6O13PS2/c1-33(78-77-22-18-57-44(63)15-5-4-10-19-60-45(64)16-17-46(60)65)29-73-51(68)58(2)20-21-59(3)52(69)74-42-23-40-47(38-13-8-6-11-36(38)42)34(25-55)27-61(40)49(66)53-30-54(31-53,32-53)50(67)62-28-35(26-56)48-39-14-9-7-12-37(39)43(24-41(48)62)75-76(70,71)72/h6-9,11-14,16-17,23-24,33-35H,4-5,10,15,18-22,25-32H2,1-3H3,(H,57,63)(H2,70,71,72)/t33-,34-,35-,53?,54?/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1168.12 g/mol, XLogP of 8.54, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 144892025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).