[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid

C69H91Cl2F3N11O16P — CID 159021255

IUPAC[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
SMILESCCC1(C(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(O)O)c2[nH]cc(C)c32)CC2(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C(CCCCN)CC(C)=O)C(C)C)cc3)c3[nH]cc(C)c43)CC21.O=C(O)C(F)(F)F
InChIInChI=1S/C67H90Cl2N11O14P.C2HF3O2/c1-9-66(61(84)79-33-44(28-68)56-48(79)26-51(94-95(89,90)91)59-54(56)39(5)31-75-59)36-67(27-52(66)67)62(85)80-34-45(29-69)55-47(80)25-50(58-53(55)38(4)30-74-58)93-65(88)78(8)22-21-77(7)64(87)92-35-41-15-17-46(18-16-41)73-32-42(13-12-20-72-63(71)86)24-49(82)57(37(2)3)76-60(83)43(23-40(6)81)14-10-11-19-70;3-2(4,5)1(6)7/h15-18,25-26,30-31,37,42-45,52,57,73-75H,9-14,19-24,27-29,32-36,70H2,1-8H3,(H,76,83)(H3,71,72,86)(H2,89,90,91);(H,6,7)/t42-,43?,44-,45-,52?,57+,66?,67?;/m1./s1
InChIKeySDVGXARWXQISLB-MWXWQVJMSA-N
MW1489.42 g/mol
LogP10.22
Rot. Bonds32

About [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid

[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid (PubChem CID 159021255) has the molecular formula C69H91Cl2F3N11O16P and a molecular weight of 1489.42 g/mol. Its IUPAC name is [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
PubChem CID159021255
Molecular FormulaC69H91Cl2F3N11O16P
Molecular Weight1489.42 g/mol
Exact Mass1487.57
IUPAC Name[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
SMILESCCC1(C(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(O)O)c2[nH]cc(C)c32)CC2(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C(CCCCN)CC(C)=O)C(C)C)cc3)c3[nH]cc(C)c43)CC21.O=C(O)C(F)(F)F
InChIInChI=1S/C67H90Cl2N11O14P.C2HF3O2/c1-9-66(61(84)79-33-44(28-68)56-48(79)26-51(94-95(89,90)91)59-54(56)39(5)31-75-59)36-67(27-52(66)67)62(85)80-34-45(29-69)55-47(80)25-50(58-53(55)38(4)30-74-58)93-65(88)78(8)22-21-77(7)64(87)92-35-41-15-17-46(18-16-41)73-32-42(13-12-20-72-63(71)86)24-49(82)57(37(2)3)76-60(83)43(23-40(6)81)14-10-11-19-70;3-2(4,5)1(6)7/h15-18,25-26,30-31,37,42-45,52,57,73-75H,9-14,19-24,27-29,32-36,70H2,1-8H3,(H,76,83)(H3,71,72,86)(H2,89,90,91);(H,6,7)/t42-,43?,44-,45-,52?,57+,66?,67?;/m1./s1
InChIKeySDVGXARWXQISLB-MWXWQVJMSA-N
XLogP10.22
TPSA391.75 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001489.42
LogP ≤ 510.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

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'}

Analyze [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]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-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid (CID 159021255) is [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid is CCC1(C(=O)N2C[C@@H](CCl)c3c2cc(OP(=O)(O)O)c2[nH]cc(C)c32)CC2(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)C(CCCCN)CC(C)=O)C(C)C)cc3)c3[nH]cc(C)c43)CC21.O=C(O)C(F)(F)F.
What is the InChIKey of [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The InChIKey is SDVGXARWXQISLB-MWXWQVJMSA-N. The full InChI is InChI=1S/C67H90Cl2N11O14P.C2HF3O2/c1-9-66(61(84)79-33-44(28-68)56-48(79)26-51(94-95(89,90)91)59-54(56)39(5)31-75-59)36-67(27-52(66)67)62(85)80-34-45(29-69)55-47(80)25-50(58-53(55)38(4)30-74-58)93-65(88)78(8)22-21-77(7)64(87)92-35-41-15-17-46(18-16-41)73-32-42(13-12-20-72-63(71)86)24-49(82)57(37(2)3)76-60(83)43(23-40(6)81)14-10-11-19-70;3-2(4,5)1(6)7/h15-18,25-26,30-31,37,42-45,52,57,73-75H,9-14,19-24,27-29,32-36,70H2,1-8H3,(H,76,83)(H3,71,72,86)(H2,89,90,91);(H,6,7)/t42-,43?,44-,45-,52?,57+,66?,67?;/m1./s1.
What are the key properties of [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
[(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid has a molecular weight of 1489.42 g/mol, XLogP of 10.22, 32 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-(chloromethyl)-6-[3-[(8S)-8-(chloromethyl)-1-methyl-4-phosphonooxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]-3-ethylbicyclo[2.1.0]pentane-1-carbonyl]-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159021255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).