[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate

C77H97Cl2N10O22P — CID 123737893

About [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate

[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate (PubChem CID 123737893) has the molecular formula C77H97Cl2N10O22P and a molecular weight of 1616.55 g/mol. Its IUPAC name is [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate
• PubChem CID: 123737893
• Molecular Formula: C77H97Cl2N10O22P
• Molecular Weight: 1616.55 g/mol
• Exact Mass: 1614.59
• IUPAC Name: [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate
• SMILES: CCN(CCN(CC)C(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1ccc(C(=O)N2CC(CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)o1)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NCCCOCCOCCOCCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C77H97Cl2N10O22P/c1-5-85(28-29-86(6-2)77(98)110-64-43-60-68(57-15-9-7-13-55(57)64)52(45-78)47-88(60)73(94)62-22-23-63(109-62)74(95)89-48-53(46-79)69-58-16-10-8-14-56(58)65(44-61(69)89)111-112(99,100)101)76(97)108-49-51-18-20-54(21-19-51)83-71(92)59(17-11-26-82-75(80)96)84-72(93)70(50(3)4)81-27-12-31-102-33-35-104-37-39-106-41-42-107-40-38-105-36-34-103-32-30-87-66(90)24-25-67(87)91/h7-10,13-16,18-25,43-44,50,52-53,59,70,81H,5-6,11-12,17,26-42,45-49H2,1-4H3,(H,83,92)(H,84,93)(H3,80,82,96)(H2,99,100,101)
• InChIKey: QRIMOOSJRHSEGA-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 397.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 46
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1616.55
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate?

The IUPAC name of [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate (CID 123737893) is [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate.

What is the SMILES notation for [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate?

The canonical SMILES for [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate is CCN(CCN(CC)C(=O)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1ccc(C(=O)N2CC(CCl)c3c2cc(OP(=O)(O)O)c2ccccc32)o1)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NCCCOCCOCCOCCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate?

The InChIKey is QRIMOOSJRHSEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H97Cl2N10O22P/c1-5-85(28-29-86(6-2)77(98)110-64-43-60-68(57-15-9-7-13-55(57)64)52(45-78)47-88(60)73(94)62-22-23-63(109-62)74(95)89-48-53(46-79)69-58-16-10-8-14-56(58)65(44-61(69)89)111-112(99,100)101)76(97)108-49-51-18-20-54(21-19-51)83-71(92)59(17-11-26-82-75(80)96)84-72(93)70(50(3)4)81-27-12-31-102-33-35-104-37-39-106-41-42-107-40-38-105-36-34-103-32-30-87-66(90)24-25-67(87)91/h7-10,13-16,18-25,43-44,50,52-53,59,70,81H,5-6,11-12,17,26-42,45-49H2,1-4H3,(H,83,92)(H,84,93)(H3,80,82,96)(H2,99,100,101).

What are the key properties of [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate?

[1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate has a molecular weight of 1616.55 g/mol, XLogP of 8.40, 46 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(chloromethyl)-3-[5-[1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indole-3-carbonyl]furan-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-ethylamino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 123737893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).