tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid

C137H177F20N25O25S4 — CID 167644846

IUPACtert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid
SMILESCC(C)(C)OC(=O)N1CCN(CCN)CC1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)c2cccnc2)N(C#N)C1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)c2cccnc2)N(C(=O)OCc2ccccc2)C1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)O)c2cccnc2)N(C(=O)OCc2ccccc2)C1.CO[C@H]1CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)c2cccnc2)C1
InChIInChI=1S/C38H47F5N6O7S.C31H40F5N7O5S.C30H41F5N6O5S.C27H26F5N3O6S.C11H23N3O2/c1-38(2,3)56-36(52)47-21-19-46(20-22-47)18-17-45-34(50)33(28-11-8-16-44-24-28)49(29-12-14-31(15-13-29)57(39,40,41,42)43)35(51)32-23-30(54-4)25-48(32)37(53)55-26-27-9-6-5-7-10-27;1-31(2,3)48-30(46)41-16-14-40(15-17-41)13-12-39-28(44)27(22-6-5-11-38-19-22)43(29(45)26-18-24(47-4)20-42(26)21-37)23-7-9-25(10-8-23)49(32,33,34,35)36;1-30(2,3)46-29(44)40-16-14-39(15-17-40)13-12-37-27(42)26(21-6-5-11-36-19-21)41(28(43)25-18-23(45-4)20-38-25)22-7-9-24(10-8-22)47(31,32,33,34)35;1-40-21-14-23(34(16-21)27(39)41-17-18-6-3-2-4-7-18)25(36)35(24(26(37)38)19-8-5-13-33-15-19)20-9-11-22(12-10-20)42(28,29,30,31)32;1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h5-16,24,30,32-33H,17-23,25-26H2,1-4H3,(H,45,50);5-11,19,24,26-27H,12-18,20H2,1-4H3,(H,39,44);5-11,19,23,25-26,38H,12-18,20H2,1-4H3,(H,37,42);2-13,15,21,23-24H,14,16-17H2,1H3,(H,37,38);4-9,12H2,1-3H3/t30-,32-,33?;24-,26-,27?;23-,25-,26?;21-,23-,24?;/m1111./s1
InChIKeyPSGCDIIIRSCDQR-VTZCAFDXSA-N
MW3082.30 g/mol
LogP23.64
Rot. Bonds43

About tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid

tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid (PubChem CID 167644846) has the molecular formula C137H177F20N25O25S4 and a molecular weight of 3082.30 g/mol. Its IUPAC name is tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid.

Molecular Properties

Compound Nametert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid
PubChem CID167644846
Molecular FormulaC137H177F20N25O25S4
Molecular Weight3082.30 g/mol
Exact Mass3080.19
IUPAC Nametert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid
SMILESCC(C)(C)OC(=O)N1CCN(CCN)CC1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)c2cccnc2)N(C#N)C1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)c2cccnc2)N(C(=O)OCc2ccccc2)C1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)O)c2cccnc2)N(C(=O)OCc2ccccc2)C1.CO[C@H]1CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)c2cccnc2)C1
InChIInChI=1S/C38H47F5N6O7S.C31H40F5N7O5S.C30H41F5N6O5S.C27H26F5N3O6S.C11H23N3O2/c1-38(2,3)56-36(52)47-21-19-46(20-22-47)18-17-45-34(50)33(28-11-8-16-44-24-28)49(29-12-14-31(15-13-29)57(39,40,41,42)43)35(51)32-23-30(54-4)25-48(32)37(53)55-26-27-9-6-5-7-10-27;1-31(2,3)48-30(46)41-16-14-40(15-17-41)13-12-39-28(44)27(22-6-5-11-38-19-22)43(29(45)26-18-24(47-4)20-42(26)21-37)23-7-9-25(10-8-23)49(32,33,34,35)36;1-30(2,3)46-29(44)40-16-14-39(15-17-40)13-12-37-27(42)26(21-6-5-11-36-19-21)41(28(43)25-18-23(45-4)20-38-25)22-7-9-24(10-8-22)47(31,32,33,34)35;1-40-21-14-23(34(16-21)27(39)41-17-18-6-3-2-4-7-18)25(36)35(24(26(37)38)19-8-5-13-33-15-19)20-9-11-22(12-10-20)42(28,29,30,31)32;1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h5-16,24,30,32-33H,17-23,25-26H2,1-4H3,(H,45,50);5-11,19,24,26-27H,12-18,20H2,1-4H3,(H,39,44);5-11,19,23,25-26,38H,12-18,20H2,1-4H3,(H,37,42);2-13,15,21,23-24H,14,16-17H2,1H3,(H,37,38);4-9,12H2,1-3H3/t30-,32-,33?;24-,26-,27?;23-,25-,26?;21-,23-,24?;/m1111./s1
InChIKeyPSGCDIIIRSCDQR-VTZCAFDXSA-N
XLogP23.64
TPSA549.60 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds43
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003082.30
LogP ≤ 523.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-1-pyrrolidin-1-ylethanone;benzyl (2R,4R)-4-methoxy-2-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide;2-[N-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid;(2R,4R)-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 167695380
(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156894450
(2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156892925
tert-butyl (2R,4S)-2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate;(2R,4S)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline
CID 167689723
(2R,4R)-4-methoxy-1-methyl-N-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156893871
tert-butyl (2R,4R)-4-methoxy-2-[[2-(2-oxa-8-azaspiro[3.5]nonan-8-yl)-2-oxo-1-pyridin-3-ylethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 166040761
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 166040188
benzyl (2R)-2-[(4-tert-butylphenyl)-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]carbamoyl]pyrrolidine-1-carboxylate;(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide;(2R)-N-(4-tert-butylphenyl)-N-[2-[cyclohexyl(methyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide;2-(4-tert-butyl-N-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]anilino)-2-pyridin-3-ylacetic acid;N-methylcyclohexanamine
CID 167538794
(2R,4S)-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 156892986
(2R,4R)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-2-oxo-1-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 156894416
(2R,4R)-1-cyano-N-[(1R)-2-[(4,4-difluorocyclohexyl)amino]-1-(4-isocyano-3-pyridinyl)-2-oxoethyl]-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
CID 166040341
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
CID 166040174

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid?
The IUPAC name of tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid (CID 167644846) is tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid.
What is the SMILES notation for tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid?
The canonical SMILES for tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid is CC(C)(C)OC(=O)N1CCN(CCN)CC1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)c2cccnc2)N(C#N)C1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)c2cccnc2)N(C(=O)OCc2ccccc2)C1.CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)O)c2cccnc2)N(C(=O)OCc2ccccc2)C1.CO[C@H]1CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NCCN2CCN(C(=O)OC(C)(C)C)CC2)c2cccnc2)C1.
What is the InChIKey of tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid?
The InChIKey is PSGCDIIIRSCDQR-VTZCAFDXSA-N. The full InChI is InChI=1S/C38H47F5N6O7S.C31H40F5N7O5S.C30H41F5N6O5S.C27H26F5N3O6S.C11H23N3O2/c1-38(2,3)56-36(52)47-21-19-46(20-22-47)18-17-45-34(50)33(28-11-8-16-44-24-28)49(29-12-14-31(15-13-29)57(39,40,41,42)43)35(51)32-23-30(54-4)25-48(32)37(53)55-26-27-9-6-5-7-10-27;1-31(2,3)48-30(46)41-16-14-40(15-17-41)13-12-39-28(44)27(22-6-5-11-38-19-22)43(29(45)26-18-24(47-4)20-42(26)21-37)23-7-9-25(10-8-23)49(32,33,34,35)36;1-30(2,3)46-29(44)40-16-14-39(15-17-40)13-12-37-27(42)26(21-6-5-11-36-19-21)41(28(43)25-18-23(45-4)20-38-25)22-7-9-24(10-8-22)47(31,32,33,34)35;1-40-21-14-23(34(16-21)27(39)41-17-18-6-3-2-4-7-18)25(36)35(24(26(37)38)19-8-5-13-33-15-19)20-9-11-22(12-10-20)42(28,29,30,31)32;1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h5-16,24,30,32-33H,17-23,25-26H2,1-4H3,(H,45,50);5-11,19,24,26-27H,12-18,20H2,1-4H3,(H,39,44);5-11,19,23,25-26,38H,12-18,20H2,1-4H3,(H,37,42);2-13,15,21,23-24H,14,16-17H2,1H3,(H,37,38);4-9,12H2,1-3H3/t30-,32-,33?;24-,26-,27?;23-,25-,26?;21-,23-,24?;/m1111./s1.
What are the key properties of tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid?
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid has a molecular weight of 3082.30 g/mol, XLogP of 23.64, 43 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-1-cyano-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-[N-[(2R,4R)-4-methoxypyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetyl]amino]ethyl]piperazine-1-carboxylate;2-[N-[(2R,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]-4-(pentafluoro-λ6-sulfanyl)anilino]-2-pyridin-3-ylacetic acid is sourced from PubChem (CID 167644846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).