[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid

C78H99Cl2F3N11O24P — CID 158130884

IUPAC[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
SMILESCc1c[nH]c2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC3(C(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(O)O)c4[nH]cc(C)c54)CC13C2.O=C(O)C(F)(F)F
InChIInChI=1S/C76H98Cl2N11O22P.C2HF3O2/c1-45(2)65(84-58(91)15-20-103-22-24-105-26-28-107-30-31-108-29-27-106-25-23-104-21-19-87-59(92)13-14-60(87)93)55(90)32-49(8-7-16-80-71(79)97)68(94)83-52-11-9-48(10-12-52)41-109-72(98)85(5)17-18-86(6)73(99)110-56-33-53-63(61-46(3)37-81-66(56)61)50(35-77)39-88(53)69(95)74-42-75(44-76(74,75)43-74)70(96)89-40-51(36-78)64-54(89)34-57(111-112(100,101)102)67-62(64)47(4)38-82-67;3-2(4,5)1(6)7/h9-14,33-34,37-38,45,49-51,65,81-82H,7-8,15-32,35-36,39-44H2,1-6H3,(H,83,94)(H,84,91)(H3,79,80,97)(H2,100,101,102);(H,6,7)/t49-,50-,51-,65+,74?,75?,76?;/m1./s1
InChIKeyPTIRMAPLJCHPNR-AKTSSROOSA-N
MW1733.58 g/mol
LogP7.80
Rot. Bonds44

About [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid

[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid (PubChem CID 158130884) has the molecular formula C78H99Cl2F3N11O24P and a molecular weight of 1733.58 g/mol. Its IUPAC name is [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
PubChem CID158130884
Molecular FormulaC78H99Cl2F3N11O24P
Molecular Weight1733.58 g/mol
Exact Mass1731.59
IUPAC Name[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
SMILESCc1c[nH]c2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC3(C(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(O)O)c4[nH]cc(C)c54)CC13C2.O=C(O)C(F)(F)F
InChIInChI=1S/C76H98Cl2N11O22P.C2HF3O2/c1-45(2)65(84-58(91)15-20-103-22-24-105-26-28-107-30-31-108-29-27-106-25-23-104-21-19-87-59(92)13-14-60(87)93)55(90)32-49(8-7-16-80-71(79)97)68(94)83-52-11-9-48(10-12-52)41-109-72(98)85(5)17-18-86(6)73(99)110-56-33-53-63(61-46(3)37-81-66(56)61)50(35-77)39-88(53)69(95)74-42-75(44-76(74,75)43-74)70(96)89-40-51(36-78)64-54(89)34-57(111-112(100,101)102)67-62(64)47(4)38-82-67;3-2(4,5)1(6)7/h9-14,33-34,37-38,45,49-51,65,81-82H,7-8,15-32,35-36,39-44H2,1-6H3,(H,83,94)(H,84,91)(H3,79,80,97)(H2,100,101,102);(H,6,7)/t49-,50-,51-,65+,74?,75?,76?;/m1./s1
InChIKeyPTIRMAPLJCHPNR-AKTSSROOSA-N
XLogP7.80
TPSA458.49 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001733.58
LogP ≤ 57.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

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'}

Analyze [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid (CID 158130884) is [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid is Cc1c[nH]c2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC3(C(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(O)O)c4[nH]cc(C)c54)CC13C2.O=C(O)C(F)(F)F.
What is the InChIKey of [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The InChIKey is PTIRMAPLJCHPNR-AKTSSROOSA-N. The full InChI is InChI=1S/C76H98Cl2N11O22P.C2HF3O2/c1-45(2)65(84-58(91)15-20-103-22-24-105-26-28-107-30-31-108-29-27-106-25-23-104-21-19-87-59(92)13-14-60(87)93)55(90)32-49(8-7-16-80-71(79)97)68(94)83-52-11-9-48(10-12-52)41-109-72(98)85(5)17-18-86(6)73(99)110-56-33-53-63(61-46(3)37-81-66(56)61)50(35-77)39-88(53)69(95)74-42-75(44-76(74,75)43-74)70(96)89-40-51(36-78)64-54(89)34-57(111-112(100,101)102)67-62(64)47(4)38-82-67;3-2(4,5)1(6)7/h9-14,33-34,37-38,45,49-51,65,81-82H,7-8,15-32,35-36,39-44H2,1-6H3,(H,83,94)(H,84,91)(H3,79,80,97)(H2,100,101,102);(H,6,7)/t49-,50-,51-,65+,74?,75?,76?;/m1./s1.
What are the key properties of [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid has a molecular weight of 1733.58 g/mol, XLogP of 7.80, 44 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]tricyclo[3.1.0.01,3]hexane-3-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158130884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).