[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid)

C184H215Cl4F14N27O46P2 — CID 161176418

IUPAC[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid)
SMILESCCCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.Cc1c[nH]c2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](N)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2.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)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2.O=C(CCCCCN1C(=O)C=CC1=O)Oc1c(F)c(F)c(F)c(F)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C66H80Cl2N11O16P.C56H69Cl2N10O13P.C40H51N5O7.C16H12F5NO4.3C2HF3O2/c1-36(2)56(74-49(81)12-8-7-9-20-77-50(82)17-18-51(77)83)46(80)23-40(11-10-19-70-62(69)87)59(84)73-43-15-13-39(14-16-43)32-93-63(88)75(5)21-22-76(6)64(89)94-47-24-44-54(52-37(3)28-71-57(47)52)41(26-67)30-78(44)60(85)65-33-66(34-65,35-65)61(86)79-31-42(27-68)55-45(79)25-48(95-96(90,91)92)58-53(55)38(4)29-72-58;1-29(2)46(59)39(69)16-33(8-7-13-61-52(60)73)49(70)64-36-11-9-32(10-12-36)25-79-53(74)65(5)14-15-66(6)54(75)80-40-17-37-44(42-30(3)21-62-47(40)42)34(19-57)23-67(37)50(71)55-26-56(27-55,28-55)51(72)68-24-35(20-58)45-38(68)18-41(81-82(76,77)78)48-43(45)31(4)22-63-48;1-5-6-22-45(4)40(50)52-24-27-17-19-29(20-18-27)43-37(47)28(12-11-21-42-38(41)48)23-35(46)36(26(2)3)44-39(49)51-25-34-32-15-9-7-13-30(32)31-14-8-10-16-33(31)34;17-11-12(18)14(20)16(15(21)13(11)19)26-10(25)4-2-1-3-7-22-8(23)5-6-9(22)24;3*3-2(4,5)1(6)7/h13-18,24-25,28-29,36,40-42,56,71-72H,7-12,19-23,26-27,30-35H2,1-6H3,(H,73,84)(H,74,81)(H3,69,70,87)(H2,90,91,92);9-12,17-18,21-22,29,33-35,46,62-63H,7-8,13-16,19-20,23-28,59H2,1-6H3,(H,64,70)(H3,60,61,73)(H2,76,77,78);7-10,13-20,26,28,34,36H,5-6,11-12,21-25H2,1-4H3,(H,43,47)(H,44,49)(H3,41,42,48);5-6H,1-4,7H2;3*(H,6,7)/t40-,41-,42-,56+,65?,66?;33-,34-,35-,46+,55?,56?;28-,36+;;;;/m111..../s1
InChIKeyRQOZBBLLOJAPDL-SGEYNSAHSA-N
MW4010.62 g/mol
LogP27.08
Rot. Bonds76

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid)

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid) (PubChem CID 161176418) has the molecular formula C184H215Cl4F14N27O46P2 and a molecular weight of 4010.62 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid)
PubChem CID161176418
Molecular FormulaC184H215Cl4F14N27O46P2
Molecular Weight4010.62 g/mol
Exact Mass4006.33
IUPAC Name[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid)
SMILESCCCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.Cc1c[nH]c2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](N)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2.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)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2.O=C(CCCCCN1C(=O)C=CC1=O)Oc1c(F)c(F)c(F)c(F)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C66H80Cl2N11O16P.C56H69Cl2N10O13P.C40H51N5O7.C16H12F5NO4.3C2HF3O2/c1-36(2)56(74-49(81)12-8-7-9-20-77-50(82)17-18-51(77)83)46(80)23-40(11-10-19-70-62(69)87)59(84)73-43-15-13-39(14-16-43)32-93-63(88)75(5)21-22-76(6)64(89)94-47-24-44-54(52-37(3)28-71-57(47)52)41(26-67)30-78(44)60(85)65-33-66(34-65,35-65)61(86)79-31-42(27-68)55-45(79)25-48(95-96(90,91)92)58-53(55)38(4)29-72-58;1-29(2)46(59)39(69)16-33(8-7-13-61-52(60)73)49(70)64-36-11-9-32(10-12-36)25-79-53(74)65(5)14-15-66(6)54(75)80-40-17-37-44(42-30(3)21-62-47(40)42)34(19-57)23-67(37)50(71)55-26-56(27-55,28-55)51(72)68-24-35(20-58)45-38(68)18-41(81-82(76,77)78)48-43(45)31(4)22-63-48;1-5-6-22-45(4)40(50)52-24-27-17-19-29(20-18-27)43-37(47)28(12-11-21-42-38(41)48)23-35(46)36(26(2)3)44-39(49)51-25-34-32-15-9-7-13-30(32)31-14-8-10-16-33(31)34;17-11-12(18)14(20)16(15(21)13(11)19)26-10(25)4-2-1-3-7-22-8(23)5-6-9(22)24;3*3-2(4,5)1(6)7/h13-18,24-25,28-29,36,40-42,56,71-72H,7-12,19-23,26-27,30-35H2,1-6H3,(H,73,84)(H,74,81)(H3,69,70,87)(H2,90,91,92);9-12,17-18,21-22,29,33-35,46,62-63H,7-8,13-16,19-20,23-28,59H2,1-6H3,(H,64,70)(H3,60,61,73)(H2,76,77,78);7-10,13-20,26,28,34,36H,5-6,11-12,21-25H2,1-4H3,(H,43,47)(H,44,49)(H3,41,42,48);5-6H,1-4,7H2;3*(H,6,7)/t40-,41-,42-,56+,65?,66?;33-,34-,35-,46+,55?,56?;28-,36+;;;;/m111..../s1
InChIKeyRQOZBBLLOJAPDL-SGEYNSAHSA-N
XLogP27.08
TPSA1035.90 Ų
H-Bond Donors23
H-Bond Acceptors40
Rotatable Bonds76
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004010.62
LogP ≤ 527.08
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1040

Analyze [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid) (CID 161176418) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid) is CCCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.Cc1c[nH]c2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](N)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2.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)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)O)c3[nH]cc(C)c43)(C1)C2.O=C(CCCCCN1C(=O)C=CC1=O)Oc1c(F)c(F)c(F)c(F)c1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is RQOZBBLLOJAPDL-SGEYNSAHSA-N. The full InChI is InChI=1S/C66H80Cl2N11O16P.C56H69Cl2N10O13P.C40H51N5O7.C16H12F5NO4.3C2HF3O2/c1-36(2)56(74-49(81)12-8-7-9-20-77-50(82)17-18-51(77)83)46(80)23-40(11-10-19-70-62(69)87)59(84)73-43-15-13-39(14-16-43)32-93-63(88)75(5)21-22-76(6)64(89)94-47-24-44-54(52-37(3)28-71-57(47)52)41(26-67)30-78(44)60(85)65-33-66(34-65,35-65)61(86)79-31-42(27-68)55-45(79)25-48(95-96(90,91)92)58-53(55)38(4)29-72-58;1-29(2)46(59)39(69)16-33(8-7-13-61-52(60)73)49(70)64-36-11-9-32(10-12-36)25-79-53(74)65(5)14-15-66(6)54(75)80-40-17-37-44(42-30(3)21-62-47(40)42)34(19-57)23-67(37)50(71)55-26-56(27-55,28-55)51(72)68-24-35(20-58)45-38(68)18-41(81-82(76,77)78)48-43(45)31(4)22-63-48;1-5-6-22-45(4)40(50)52-24-27-17-19-29(20-18-27)43-37(47)28(12-11-21-42-38(41)48)23-35(46)36(26(2)3)44-39(49)51-25-34-32-15-9-7-13-30(32)31-14-8-10-16-33(31)34;17-11-12(18)14(20)16(15(21)13(11)19)26-10(25)4-2-1-3-7-22-8(23)5-6-9(22)24;3*3-2(4,5)1(6)7/h13-18,24-25,28-29,36,40-42,56,71-72H,7-12,19-23,26-27,30-35H2,1-6H3,(H,73,84)(H,74,81)(H3,69,70,87)(H2,90,91,92);9-12,17-18,21-22,29,33-35,46,62-63H,7-8,13-16,19-20,23-28,59H2,1-6H3,(H,64,70)(H3,60,61,73)(H2,76,77,78);7-10,13-20,26,28,34,36H,5-6,11-12,21-25H2,1-4H3,(H,43,47)(H,44,49)(H3,41,42,48);5-6H,1-4,7H2;3*(H,6,7)/t40-,41-,42-,56+,65?,66?;33-,34-,35-,46+,55?,56?;28-,36+;;;;/m111..../s1.
What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid)?
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 4010.62 g/mol, XLogP of 27.08, 76 rotatable bonds, 23 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-butyl-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;[(8S)-8-(chloromethyl)-6-[3-[(8S)-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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;(2,3,4,5,6-pentafluorophenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161176418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).