[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C169H258N26O36Si4 — CID 164983693

IUPAC[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@H](C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1)C(C)C.C=CCOC(=O)N[C@H](C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2c3cc(O[Si](C(C)C)(C(C)C)C(C)C)c(C)cc3C(=O)N3CC4(CC4)C[C@H]3C2O)cc1)C(C)C.C=CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2cc(O[Si](C(C)C)(C(C)C)C(C)C)c(C)cc2C(=O)N2CC3(CC3)C[C@H]2CO)cc1)C(C)C.C=CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2cc(O[Si](C(C)C)(C(C)C)C(C)C)c(C)cc2C(=O)N2CC3(CC3)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C53H85N7O10Si2.C47H69N7O10Si.C47H71N7O10Si.C22H33N5O6/c1-16-26-67-51(66)59-45(33(2)3)47(62)57-42(18-17-25-55-49(54)64)46(61)56-39-21-19-38(20-22-39)30-68-50(65)58-43-28-44(70-72(34(4)5,35(6)7)36(8)9)37(10)27-41(43)48(63)60-32-53(23-24-53)29-40(60)31-69-71(14,15)52(11,12)13;1-11-21-62-45(60)52-39(27(2)3)41(56)51-35(13-12-20-49-44(48)59)40(55)50-33-16-14-32(15-17-33)25-63-46(61)54-36-23-38(64-65(28(4)5,29(6)7)30(8)9)31(10)22-34(36)42(57)53-26-47(18-19-47)24-37(53)43(54)58;1-11-21-62-46(61)53-40(28(2)3)42(57)51-37(13-12-20-49-44(48)59)41(56)50-34-16-14-33(15-17-34)26-63-45(60)52-38-23-39(64-65(29(4)5,30(6)7)31(8)9)32(10)22-36(38)43(58)54-27-47(18-19-47)24-35(54)25-55;1-4-12-33-22(32)27-18(14(2)3)20(30)26-17(6-5-11-24-21(23)31)19(29)25-16-9-7-15(13-28)8-10-16/h16,19-22,27-28,33-36,40,42,45H,1,17-18,23-26,29-32H2,2-15H3,(H,56,61)(H,57,62)(H,58,65)(H,59,66)(H3,54,55,64);11,14-17,22-23,27-30,35,37,39,43,58H,1,12-13,18-21,24-26H2,2-10H3,(H,50,55)(H,51,56)(H,52,60)(H3,48,49,59);11,14-17,22-23,28-31,35,37,40,55H,1,12-13,18-21,24-27H2,2-10H3,(H,50,56)(H,51,57)(H,52,60)(H,53,61)(H3,48,49,59);4,7-10,14,17-18,28H,1,5-6,11-13H2,2-3H3,(H,25,29)(H,26,30)(H,27,32)(H3,23,24,31)/t40-,42-,45-;35?,37-,39-,43?;35-,37-,40-;17?,18-/m0000/s1
InChIKeyFVUGLUNCFIVNDY-ITNJRTJSSA-N
MW3342.41 g/mol
LogP25.03
Rot. Bonds78

About [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 164983693) has the molecular formula C169H258N26O36Si4 and a molecular weight of 3342.41 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID164983693
Molecular FormulaC169H258N26O36Si4
Molecular Weight3342.41 g/mol
Exact Mass3339.82
IUPAC Name[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@H](C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1)C(C)C.C=CCOC(=O)N[C@H](C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2c3cc(O[Si](C(C)C)(C(C)C)C(C)C)c(C)cc3C(=O)N3CC4(CC4)C[C@H]3C2O)cc1)C(C)C.C=CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2cc(O[Si](C(C)C)(C(C)C)C(C)C)c(C)cc2C(=O)N2CC3(CC3)C[C@H]2CO)cc1)C(C)C.C=CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2cc(O[Si](C(C)C)(C(C)C)C(C)C)c(C)cc2C(=O)N2CC3(CC3)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C53H85N7O10Si2.C47H69N7O10Si.C47H71N7O10Si.C22H33N5O6/c1-16-26-67-51(66)59-45(33(2)3)47(62)57-42(18-17-25-55-49(54)64)46(61)56-39-21-19-38(20-22-39)30-68-50(65)58-43-28-44(70-72(34(4)5,35(6)7)36(8)9)37(10)27-41(43)48(63)60-32-53(23-24-53)29-40(60)31-69-71(14,15)52(11,12)13;1-11-21-62-45(60)52-39(27(2)3)41(56)51-35(13-12-20-49-44(48)59)40(55)50-33-16-14-32(15-17-33)25-63-46(61)54-36-23-38(64-65(28(4)5,29(6)7)30(8)9)31(10)22-34(36)42(57)53-26-47(18-19-47)24-37(53)43(54)58;1-11-21-62-46(61)53-40(28(2)3)42(57)51-37(13-12-20-49-44(48)59)41(56)50-34-16-14-33(15-17-34)26-63-45(60)52-38-23-39(64-65(29(4)5,30(6)7)31(8)9)32(10)22-36(38)43(58)54-27-47(18-19-47)24-35(54)25-55;1-4-12-33-22(32)27-18(14(2)3)20(30)26-17(6-5-11-24-21(23)31)19(29)25-16-9-7-15(13-28)8-10-16/h16,19-22,27-28,33-36,40,42,45H,1,17-18,23-26,29-32H2,2-15H3,(H,56,61)(H,57,62)(H,58,65)(H,59,66)(H3,54,55,64);11,14-17,22-23,27-30,35,37,39,43,58H,1,12-13,18-21,24-26H2,2-10H3,(H,50,55)(H,51,56)(H,52,60)(H3,48,49,59);11,14-17,22-23,28-31,35,37,40,55H,1,12-13,18-21,24-27H2,2-10H3,(H,50,56)(H,51,57)(H,52,60)(H,53,61)(H3,48,49,59);4,7-10,14,17-18,28H,1,5-6,11-13H2,2-3H3,(H,25,29)(H,26,30)(H,27,32)(H3,23,24,31)/t40-,42-,45-;35?,37-,39-,43?;35-,37-,40-;17?,18-/m0000/s1
InChIKeyFVUGLUNCFIVNDY-ITNJRTJSSA-N
XLogP25.03
TPSA871.34 Ų
H-Bond Donors25
H-Bond Acceptors36
Rotatable Bonds78
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003342.41
LogP ≤ 525.03
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 165073614
prop-2-enyl 1-[[(2S)-1-[4-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
CID 140749100
[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate
CID 166072958
[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 163812284
[1-[4-[5-[4-[2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-2-methoxyphenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 87402172
[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinoxalin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 164753945
[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 175152623
prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methoxyphenyl]carbamate
CID 153483120
[4-[(3S)-2-oxo-3-[[(2R)-4-oxo-2-propan-2-yl-4-prop-2-enoxybutanoyl]amino]butyl]phenyl]methyl (6aS)-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 167578541
[5-[5-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid
CID 135184664
[5-[5-[5-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamic acid
CID 135184665
[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(3-methoxy-4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(3-methoxy-4-methylphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;bis(prop-2-enyl formate)
CID 167592039

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 164983693) is [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C=CCOC(=O)N[C@H](C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1)C(C)C.C=CCOC(=O)N[C@H](C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2c3cc(O[Si](C(C)C)(C(C)C)C(C)C)c(C)cc3C(=O)N3CC4(CC4)C[C@H]3C2O)cc1)C(C)C.C=CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2cc(O[Si](C(C)C)(C(C)C)C(C)C)c(C)cc2C(=O)N2CC3(CC3)C[C@H]2CO)cc1)C(C)C.C=CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Nc2cc(O[Si](C(C)C)(C(C)C)C(C)C)c(C)cc2C(=O)N2CC3(CC3)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FVUGLUNCFIVNDY-ITNJRTJSSA-N. The full InChI is InChI=1S/C53H85N7O10Si2.C47H69N7O10Si.C47H71N7O10Si.C22H33N5O6/c1-16-26-67-51(66)59-45(33(2)3)47(62)57-42(18-17-25-55-49(54)64)46(61)56-39-21-19-38(20-22-39)30-68-50(65)58-43-28-44(70-72(34(4)5,35(6)7)36(8)9)37(10)27-41(43)48(63)60-32-53(23-24-53)29-40(60)31-69-71(14,15)52(11,12)13;1-11-21-62-45(60)52-39(27(2)3)41(56)51-35(13-12-20-49-44(48)59)40(55)50-33-16-14-32(15-17-33)25-63-46(61)54-36-23-38(64-65(28(4)5,29(6)7)30(8)9)31(10)22-34(36)42(57)53-26-47(18-19-47)24-37(53)43(54)58;1-11-21-62-46(61)53-40(28(2)3)42(57)51-37(13-12-20-49-44(48)59)41(56)50-34-16-14-33(15-17-34)26-63-45(60)52-38-23-39(64-65(29(4)5,30(6)7)31(8)9)32(10)22-36(38)43(58)54-27-47(18-19-47)24-35(54)25-55;1-4-12-33-22(32)27-18(14(2)3)20(30)26-17(6-5-11-24-21(23)31)19(29)25-16-9-7-15(13-28)8-10-16/h16,19-22,27-28,33-36,40,42,45H,1,17-18,23-26,29-32H2,2-15H3,(H,56,61)(H,57,62)(H,58,65)(H,59,66)(H3,54,55,64);11,14-17,22-23,27-30,35,37,39,43,58H,1,12-13,18-21,24-26H2,2-10H3,(H,50,55)(H,51,56)(H,52,60)(H3,48,49,59);11,14-17,22-23,28-31,35,37,40,55H,1,12-13,18-21,24-27H2,2-10H3,(H,50,56)(H,51,57)(H,52,60)(H,53,61)(H3,48,49,59);4,7-10,14,17-18,28H,1,5-6,11-13H2,2-3H3,(H,25,29)(H,26,30)(H,27,32)(H3,23,24,31)/t40-,42-,45-;35?,37-,39-,43?;35-,37-,40-;17?,18-/m0000/s1.
What are the key properties of [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 3342.41 g/mol, XLogP of 25.03, 78 rotatable bonds, 25 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (6aS)-6-hydroxy-2-methyl-11-oxo-3-tri(propan-2-yl)silyloxyspiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[(2S)-1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;prop-2-enyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methyl-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 164983693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).