N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide

C135H187F8N23O19S — CID 167656015

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cnn(CC)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2csc(C)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2coc3c2COC3)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C34H48F3N7O4.C34H46F3N5O4S.C34H46FN5O6.C33H47FN6O5/c1-5-28(45)40-29(32(47)43-17-15-42(4)16-18-43)22(3)24-13-14-27(26(35)19-24)39-31(46)30(23-11-9-7-8-10-12-23)41-33(48)34(36,37)25-20-38-44(6-2)21-25;1-5-28(43)39-29(32(45)42-16-14-41(4)15-17-42)22(3)24-12-13-27(26(35)19-24)38-31(44)30(23-10-8-6-7-9-11-23)40-33(46)34(36,37)25-18-21(2)47-20-25;1-4-29(41)37-30(34(44)40-15-13-39(3)14-16-40)21(2)23-11-12-27(26(35)17-23)36-33(43)31(22-9-7-5-6-8-10-22)38-32(42)25-19-46-28-20-45-18-24(25)28;1-6-26-24(19-45-38-26)31(42)37-30(22-10-8-20(3)9-11-22)32(43)35-27-13-12-23(18-25(27)34)21(4)29(36-28(41)7-2)33(44)40-16-14-39(5)15-17-40/h13-14,19-23,29-30H,5-12,15-18H2,1-4H3,(H,39,46)(H,40,45)(H,41,48);12-13,18-20,22-23,29-30H,5-11,14-17H2,1-4H3,(H,38,44)(H,39,43)(H,40,46);11-12,17,19,21-22,30-31H,4-10,13-16,18,20H2,1-3H3,(H,36,43)(H,37,41)(H,38,42);12-13,18-22,29-30H,6-11,14-17H2,1-5H3,(H,35,43)(H,36,41)(H,37,42)/t2*22-,29+,30-;21-,30+,31-;20?,21-,22?,29+,30-/m0000/s1
InChIKeyRGRBULFGWIPONC-MYBHWKHQSA-N
MW2620.17 g/mol
LogP16.79
Rot. Bonds44

About N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide

N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide (PubChem CID 167656015) has the molecular formula C135H187F8N23O19S and a molecular weight of 2620.17 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide
PubChem CID167656015
Molecular FormulaC135H187F8N23O19S
Molecular Weight2620.17 g/mol
Exact Mass2618.40
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cnn(CC)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2csc(C)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2coc3c2COC3)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C2CCC(C)CC2)c(F)c1
InChIInChI=1S/C34H48F3N7O4.C34H46F3N5O4S.C34H46FN5O6.C33H47FN6O5/c1-5-28(45)40-29(32(47)43-17-15-42(4)16-18-43)22(3)24-13-14-27(26(35)19-24)39-31(46)30(23-11-9-7-8-10-12-23)41-33(48)34(36,37)25-20-38-44(6-2)21-25;1-5-28(43)39-29(32(45)42-16-14-41(4)15-17-42)22(3)24-12-13-27(26(35)19-24)38-31(44)30(23-10-8-6-7-9-11-23)40-33(46)34(36,37)25-18-21(2)47-20-25;1-4-29(41)37-30(34(44)40-15-13-39(3)14-16-40)21(2)23-11-12-27(26(35)17-23)36-33(43)31(22-9-7-5-6-8-10-22)38-32(42)25-19-46-28-20-45-18-24(25)28;1-6-26-24(19-45-38-26)31(42)37-30(22-10-8-20(3)9-11-22)32(43)35-27-13-12-23(18-25(27)34)21(4)29(36-28(41)7-2)33(44)40-16-14-39(5)15-17-40/h13-14,19-23,29-30H,5-12,15-18H2,1-4H3,(H,39,46)(H,40,45)(H,41,48);12-13,18-20,22-23,29-30H,5-11,14-17H2,1-4H3,(H,38,44)(H,39,43)(H,40,46);11-12,17,19,21-22,30-31H,4-10,13-16,18,20H2,1-3H3,(H,36,43)(H,37,41)(H,38,42);12-13,18-22,29-30H,6-11,14-17H2,1-5H3,(H,35,43)(H,36,41)(H,37,42)/t2*22-,29+,30-;21-,30+,31-;20?,21-,22?,29+,30-/m0000/s1
InChIKeyRGRBULFGWIPONC-MYBHWKHQSA-N
XLogP16.79
TPSA509.62 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds44
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002620.17
LogP ≤ 516.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide (CID 167656015) is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cnn(CC)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2csc(C)c2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2coc3c2COC3)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2conc2CC)C2CCC(C)CC2)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is RGRBULFGWIPONC-MYBHWKHQSA-N. The full InChI is InChI=1S/C34H48F3N7O4.C34H46F3N5O4S.C34H46FN5O6.C33H47FN6O5/c1-5-28(45)40-29(32(47)43-17-15-42(4)16-18-43)22(3)24-13-14-27(26(35)19-24)39-31(46)30(23-11-9-7-8-10-12-23)41-33(48)34(36,37)25-20-38-44(6-2)21-25;1-5-28(43)39-29(32(45)42-16-14-41(4)15-17-42)22(3)24-12-13-27(26(35)19-24)38-31(44)30(23-10-8-6-7-9-11-23)40-33(46)34(36,37)25-18-21(2)47-20-25;1-4-29(41)37-30(34(44)40-15-13-39(3)14-16-40)21(2)23-11-12-27(26(35)17-23)36-33(43)31(22-9-7-5-6-8-10-22)38-32(42)25-19-46-28-20-45-18-24(25)28;1-6-26-24(19-45-38-26)31(42)37-30(22-10-8-20(3)9-11-22)32(43)35-27-13-12-23(18-25(27)34)21(4)29(36-28(41)7-2)33(44)40-16-14-39(5)15-17-40/h13-14,19-23,29-30H,5-12,15-18H2,1-4H3,(H,39,46)(H,40,45)(H,41,48);12-13,18-20,22-23,29-30H,5-11,14-17H2,1-4H3,(H,38,44)(H,39,43)(H,40,46);11-12,17,19,21-22,30-31H,4-10,13-16,18,20H2,1-3H3,(H,36,43)(H,37,41)(H,38,42);12-13,18-22,29-30H,6-11,14-17H2,1-5H3,(H,35,43)(H,36,41)(H,37,42)/t2*22-,29+,30-;21-,30+,31-;20?,21-,22?,29+,30-/m0000/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide?
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 2620.17 g/mol, XLogP of 16.79, 44 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(5-methylthiophen-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(1-ethylpyrazol-4-yl)-2,2-difluoroacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-4,6-dihydrofuro[3,4-b]furan-3-carboxamide;3-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 167656015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).