(2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene

C178H219F27N46O28 — CID 161452498

IUPAC(2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene
SMILESCN(CCNC(=O)c1ccc(C(F)(F)F)cc1)C(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)N1C[C@@H](N)[C@@H](N)C1.FC(F)(F)c1ccccc1.NCC(=O)NCCN(CCNC(=O)CN)C(=O)C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)NCC(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1.N[C@@H]1CN(C(=O)CC[C@H](N)C(=O)NC(C(=O)NCc2ccc(OC(F)(F)F)cc2)[C@H](O)c2ccc(C(F)(F)F)cc2)C[C@@H]1N
InChIInChI=1S/C32H39F3N8O4.C31H39F6N9O6.2C29H35F3N8O4.C27H32F6N6O5.C23H34F3N7O5.C7H5F3/c33-32(34,35)22-7-5-20(6-8-22)17-26(29(45)40-23-9-10-25-21(18-23)3-1-13-39-25)41-30(46)27-4-2-14-43(27)31(47)24(38)19-28(44)42(15-11-36)16-12-37;32-30(33,34)19-6-4-18(5-7-19)12-22(28(51)43-21-3-1-2-20(13-21)31(35,36)37)45-29(52)23(44-26(49)17-40)14-27(50)46(10-8-41-24(47)15-38)11-9-42-25(48)16-39;2*30-29(31,32)20-5-3-18(4-6-20)14-24(28(44)38-21-7-8-23-19(15-21)2-1-11-36-23)39-25(41)17-37-27(43)22(35)16-26(42)40(12-9-33)13-10-34;28-26(29,30)16-5-3-15(4-6-16)23(41)22(25(43)37-11-14-1-7-17(8-2-14)44-27(31,32)33)38-24(42)18(34)9-10-21(40)39-12-19(35)20(36)13-39;1-32(9-8-30-20(36)13-2-4-14(5-3-13)23(24,25)26)22(38)18(12-34)31-21(37)15(27)6-7-19(35)33-10-16(28)17(29)11-33;8-7(9,10)6-4-2-1-3-5-6/h1,3,5-10,13,18,24,26-27H,2,4,11-12,14-17,19,36-38H2,(H,40,45)(H,41,46);1-7,13,22-23H,8-12,14-17,38-40H2,(H,41,47)(H,42,48)(H,43,51)(H,44,49)(H,45,52);2*1-8,11,15,22,24H,9-10,12-14,16-17,33-35H2,(H,37,43)(H,38,44)(H,39,41);1-8,18-20,22-23,41H,9-13,34-36H2,(H,37,43)(H,38,42);2-5,15-18,34H,6-12,27-29H2,1H3,(H,30,36)(H,31,37);1-5H/t24-,26-,27-;22-,23-;22-,24+;22-,24-;18-,19-,20+,22?,23+;15-,16-,17+,18-;/m000000./s1
InChIKeyWASHDEQZCRLXDH-XAUIVJSXSA-N
MW3963.95 g/mol
LogP3.30
Rot. Bonds81

About (2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene

(2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene (PubChem CID 161452498) has the molecular formula C178H219F27N46O28 and a molecular weight of 3963.95 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene
PubChem CID161452498
Molecular FormulaC178H219F27N46O28
Molecular Weight3963.95 g/mol
Exact Mass3961.67
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene
SMILESCN(CCNC(=O)c1ccc(C(F)(F)F)cc1)C(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)N1C[C@@H](N)[C@@H](N)C1.FC(F)(F)c1ccccc1.NCC(=O)NCCN(CCNC(=O)CN)C(=O)C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)NCC(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1.N[C@@H]1CN(C(=O)CC[C@H](N)C(=O)NC(C(=O)NCc2ccc(OC(F)(F)F)cc2)[C@H](O)c2ccc(C(F)(F)F)cc2)C[C@@H]1N
InChIInChI=1S/C32H39F3N8O4.C31H39F6N9O6.2C29H35F3N8O4.C27H32F6N6O5.C23H34F3N7O5.C7H5F3/c33-32(34,35)22-7-5-20(6-8-22)17-26(29(45)40-23-9-10-25-21(18-23)3-1-13-39-25)41-30(46)27-4-2-14-43(27)31(47)24(38)19-28(44)42(15-11-36)16-12-37;32-30(33,34)19-6-4-18(5-7-19)12-22(28(51)43-21-3-1-2-20(13-21)31(35,36)37)45-29(52)23(44-26(49)17-40)14-27(50)46(10-8-41-24(47)15-38)11-9-42-25(48)16-39;2*30-29(31,32)20-5-3-18(4-6-20)14-24(28(44)38-21-7-8-23-19(15-21)2-1-11-36-23)39-25(41)17-37-27(43)22(35)16-26(42)40(12-9-33)13-10-34;28-26(29,30)16-5-3-15(4-6-16)23(41)22(25(43)37-11-14-1-7-17(8-2-14)44-27(31,32)33)38-24(42)18(34)9-10-21(40)39-12-19(35)20(36)13-39;1-32(9-8-30-20(36)13-2-4-14(5-3-13)23(24,25)26)22(38)18(12-34)31-21(37)15(27)6-7-19(35)33-10-16(28)17(29)11-33;8-7(9,10)6-4-2-1-3-5-6/h1,3,5-10,13,18,24,26-27H,2,4,11-12,14-17,19,36-38H2,(H,40,45)(H,41,46);1-7,13,22-23H,8-12,14-17,38-40H2,(H,41,47)(H,42,48)(H,43,51)(H,44,49)(H,45,52);2*1-8,11,15,22,24H,9-10,12-14,16-17,33-35H2,(H,37,43)(H,38,44)(H,39,41);1-8,18-20,22-23,41H,9-13,34-36H2,(H,37,43)(H,38,42);2-5,15-18,34H,6-12,27-29H2,1H3,(H,30,36)(H,31,37);1-5H/t24-,26-,27-;22-,23-;22-,24+;22-,24-;18-,19-,20+,22?,23+;15-,16-,17+,18-;/m000000./s1
InChIKeyWASHDEQZCRLXDH-XAUIVJSXSA-N
XLogP3.30
TPSA1213.90 Ų
H-Bond Donors37
H-Bond Acceptors49
Rotatable Bonds81
Heavy Atoms279
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003963.95
LogP ≤ 53.30
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1049

Analyze (2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene (CID 161452498) is (2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene is CN(CCNC(=O)c1ccc(C(F)(F)F)cc1)C(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)N1C[C@@H](N)[C@@H](N)C1.FC(F)(F)c1ccccc1.NCC(=O)NCCN(CCNC(=O)CN)C(=O)C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1.NCCN(CCN)C(=O)C[C@H](N)C(=O)NCC(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2ncccc2c1.N[C@@H]1CN(C(=O)CC[C@H](N)C(=O)NC(C(=O)NCc2ccc(OC(F)(F)F)cc2)[C@H](O)c2ccc(C(F)(F)F)cc2)C[C@@H]1N.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene?
The InChIKey is WASHDEQZCRLXDH-XAUIVJSXSA-N. The full InChI is InChI=1S/C32H39F3N8O4.C31H39F6N9O6.2C29H35F3N8O4.C27H32F6N6O5.C23H34F3N7O5.C7H5F3/c33-32(34,35)22-7-5-20(6-8-22)17-26(29(45)40-23-9-10-25-21(18-23)3-1-13-39-25)41-30(46)27-4-2-14-43(27)31(47)24(38)19-28(44)42(15-11-36)16-12-37;32-30(33,34)19-6-4-18(5-7-19)12-22(28(51)43-21-3-1-2-20(13-21)31(35,36)37)45-29(52)23(44-26(49)17-40)14-27(50)46(10-8-41-24(47)15-38)11-9-42-25(48)16-39;2*30-29(31,32)20-5-3-18(4-6-20)14-24(28(44)38-21-7-8-23-19(15-21)2-1-11-36-23)39-25(41)17-37-27(43)22(35)16-26(42)40(12-9-33)13-10-34;28-26(29,30)16-5-3-15(4-6-16)23(41)22(25(43)37-11-14-1-7-17(8-2-14)44-27(31,32)33)38-24(42)18(34)9-10-21(40)39-12-19(35)20(36)13-39;1-32(9-8-30-20(36)13-2-4-14(5-3-13)23(24,25)26)22(38)18(12-34)31-21(37)15(27)6-7-19(35)33-10-16(28)17(29)11-33;8-7(9,10)6-4-2-1-3-5-6/h1,3,5-10,13,18,24,26-27H,2,4,11-12,14-17,19,36-38H2,(H,40,45)(H,41,46);1-7,13,22-23H,8-12,14-17,38-40H2,(H,41,47)(H,42,48)(H,43,51)(H,44,49)(H,45,52);2*1-8,11,15,22,24H,9-10,12-14,16-17,33-35H2,(H,37,43)(H,38,44)(H,39,41);1-8,18-20,22-23,41H,9-13,34-36H2,(H,37,43)(H,38,42);2-5,15-18,34H,6-12,27-29H2,1H3,(H,30,36)(H,31,37);1-5H/t24-,26-,27-;22-,23-;22-,24+;22-,24-;18-,19-,20+,22?,23+;15-,16-,17+,18-;/m000000./s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene?
(2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene has a molecular weight of 3963.95 g/mol, XLogP of 3.30, 81 rotatable bonds, 37 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-N',N'-bis[2-[(2-aminoacetyl)amino]ethyl]-N-[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-1-[(2S)-2-amino-4-[bis(2-aminoethyl)amino]-4-oxobutanoyl]-N-[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2S)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[2-oxo-2-[[(2R)-1-oxo-1-(quinolin-6-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl]butanediamide;(2S)-2-amino-5-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-N-[(1R)-1-hydroxy-3-oxo-3-[[4-(trifluoromethoxy)phenyl]methylamino]-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-5-oxopentanamide;N-[2-[[(2S)-2-[[(2S)-2-amino-5-[(3R,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]-methylamino]ethyl]-4-(trifluoromethyl)benzamide;trifluoromethylbenzene is sourced from PubChem (CID 161452498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).