[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

C181H225Cl6N24O42P3S3 — CID 160706077

About [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

[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 (PubChem CID 160706077) has the molecular formula C181H225Cl6N24O42P3S3 and a molecular weight of 3810.76 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 160706077
• Molecular Formula: C181H225Cl6N24O42P3S3
• Molecular Weight: 3810.76 g/mol
• Exact Mass: 3805.27
• IUPAC Name: [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
• SMILES: CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)NC(C)C(=O)Nc2cc3c(c4ccccc24)C(CCl)CN3C(=O)C23CC(C(=O)N4CC(CCl)c5c4cc(OP(C)(=O)O)c4[nH]cc(C)c54)(C2)C3)C(C)C)C1=O.CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)NC(C)C(=O)Nc2cc3c(c4ccccc24)C(CCl)CN3C(=O)C23CC(C(=O)N4CC(CCl)c5c4cc(OP(C)(=O)O)c4ccccc54)(C2)C3)C(C)C)C1=O.CSC1CC(=O)N(CCOCCOCCOCCOCCOCCOCCC(=O)NC(C(=O)CC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)CCN(C)C(=O)Oc3cc4c(c5c(C)c[nH]c35)C(CCl)CN4C(=O)C34CC(C(=O)N5CC(CCl)c6c5cc(OP(=O)(O)O)c5[nH]cc(C)c65)(C3)C4)cc2)C(C)C)C1=O
• InChI: InChI=1S/C76H102Cl2N11O22PS.C53H61Cl2N6O10PS.C52H62Cl2N7O10PS/c1-45(2)65(84-59(91)14-19-103-21-23-105-25-27-107-29-30-108-28-26-106-24-22-104-20-18-87-60(92)34-58(113-7)69(87)94)55(90)31-49(9-8-15-80-72(79)97)68(93)83-52-12-10-48(11-13-52)41-109-73(98)85(5)16-17-86(6)74(99)110-56-32-53-63(61-46(3)37-81-66(56)61)50(35-77)39-88(53)70(95)75-42-76(43-75,44-75)71(96)89-40-51(36-78)64-54(89)33-57(111-112(100,101)102)67-62(64)47(4)38-82-67;1-29(2)46(58-42(62)17-7-6-12-18-59-43(63)21-41(73-5)49(59)66)48(65)56-30(3)47(64)57-37-19-38-44(35-15-10-8-13-33(35)37)31(22-54)24-60(38)50(67)52-26-53(27-52,28-52)51(68)61-25-32(23-55)45-36-16-11-9-14-34(36)40(20-39(45)61)71-72(4,69)70;1-27(2)44(58-39(62)14-8-7-11-15-59-40(63)18-38(73-6)48(59)66)47(65)56-29(4)46(64)57-34-16-35-42(33-13-10-9-12-32(33)34)30(19-53)22-60(35)49(67)51-24-52(25-51,26-51)50(68)61-23-31(20-54)43-36(61)17-37(71-72(5,69)70)45-41(43)28(3)21-55-45/h10-13,32-33,37-38,45,49-51,58,65,81-82H,8-9,14-31,34-36,39-44H2,1-7H3,(H,83,93)(H,84,91)(H3,79,80,97)(H2,100,101,102);8-11,13-16,19-20,29-32,41,46H,6-7,12,17-18,21-28H2,1-5H3,(H,56,65)(H,57,64)(H,58,62)(H,69,70);9-10,12-13,16-17,21,27,29-31,38,44,55H,7-8,11,14-15,18-20,22-26H2,1-6H3,(H,56,65)(H,57,64)(H,58,62)(H,69,70)
• InChIKey: RRGBMAIKGFMOLZ-UHFFFAOYSA-N
• XLogP: 23.43
• TPSA: 860.64 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 41
• Rotatable Bonds: 83
• Heavy Atoms: 259
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3810.76
LogP ≤ 5	23.43
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)NC(C)C(=O)Nc2cc3c(c4ccccc24)C(CCl)CN3C(=O)C23CC(C(=O)N4CC(CCl)c5c4cc(OP(C)(=O)O)c4[nH]cc(C)c54)(C2)C3)C(C)C)C1=O.CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)NC(C)C(=O)Nc2cc3c(c4ccccc24)C(CCl)CN3C(=O)C23CC(C(=O)N4CC(CCl)c5c4cc(OP(C)(=O)O)c4ccccc54)(C2)C3)C(C)C)C1=O.CSC1CC(=O)N(CCOCCOCCOCCOCCOCCOCCC(=O)NC(C(=O)CC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)CCN(C)C(=O)Oc3cc4c(c5c(C)c[nH]c35)C(CCl)CN4C(=O)C34CC(C(=O)N5CC(CCl)c6c5cc(OP(=O)(O)O)c5[nH]cc(C)c65)(C3)C4)cc2)C(C)C)C1=O.

What is the InChIKey of [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?

The InChIKey is RRGBMAIKGFMOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H102Cl2N11O22PS.C53H61Cl2N6O10PS.C52H62Cl2N7O10PS/c1-45(2)65(84-59(91)14-19-103-21-23-105-25-27-107-29-30-108-28-26-106-24-22-104-20-18-87-60(92)34-58(113-7)69(87)94)55(90)31-49(9-8-15-80-72(79)97)68(93)83-52-12-10-48(11-13-52)41-109-73(98)85(5)16-17-86(6)74(99)110-56-32-53-63(61-46(3)37-81-66(56)61)50(35-77)39-88(53)70(95)75-42-76(43-75,44-75)71(96)89-40-51(36-78)64-54(89)33-57(111-112(100,101)102)67-62(64)47(4)38-82-67;1-29(2)46(58-42(62)17-7-6-12-18-59-43(63)21-41(73-5)49(59)66)48(65)56-30(3)47(64)57-37-19-38-44(35-15-10-8-13-33(35)37)31(22-54)24-60(38)50(67)52-26-53(27-52,28-52)51(68)61-25-32(23-55)45-36-16-11-9-14-34(36)40(20-39(45)61)71-72(4,69)70;1-27(2)44(58-39(62)14-8-7-11-15-59-40(63)18-38(73-6)48(59)66)47(65)56-29(4)46(64)57-34-16-35-42(33-13-10-9-12-32(33)34)30(19-53)22-60(35)49(67)51-24-52(25-51,26-51)50(68)61-23-31(20-54)43-36(61)17-37(71-72(5,69)70)45-41(43)28(3)21-55-45/h10-13,32-33,37-38,45,49-51,58,65,81-82H,8-9,14-31,34-36,39-44H2,1-7H3,(H,83,93)(H,84,91)(H3,79,80,97)(H2,100,101,102);8-11,13-16,19-20,29-32,41,46H,6-7,12,17-18,21-28H2,1-5H3,(H,56,65)(H,57,64)(H,58,62)(H,69,70);9-10,12-13,16-17,21,27,29-31,38,44,55H,7-8,11,14-15,18-20,22-26H2,1-6H3,(H,56,65)(H,57,64)(H,58,62)(H,69,70).

What are the key properties of [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?

[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 has a molecular weight of 3810.76 g/mol, XLogP of 23.43, 83 rotatable bonds, 17 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 160706077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).