2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid

C210H275F5N24O12 — CID 157263003

IUPAC2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1C[C@H](CN2CCC(c3cc(Cc4ccc(F)c(F)c4)nn3C)CC2)[C@@H](c2ccccc2)C1)C(=O)O.CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C(C)C)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CC(NC(CC3CC3)C(=O)O)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CC(NC(CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.O=C(O)C(NC1C[C@H](CN2CCC(c3cc(Cc4ccccc4)[nH]n3)CC2)[C@@H](c2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C37H50N4O2.C36H47FN4O2.C35H45FN4O2.C35H46N4O2.C34H45FN4O2.C33H42F2N4O2/c1-2-41-35(25-33(39-41)22-27-12-6-3-7-13-27)29-18-20-40(21-19-29)26-31-23-32(24-34(31)28-14-8-4-9-15-28)38-36(37(42)43)30-16-10-5-11-17-30;1-2-41-35(23-32(39-41)19-26-11-13-30(37)14-12-26)28-15-17-40(18-16-28)24-29-21-31(22-33(29)27-9-4-3-5-10-27)38-34(36(42)43)20-25-7-6-8-25;1-2-40-34(22-31(38-40)18-24-10-12-29(36)13-11-24)27-14-16-39(17-15-27)23-28-20-30(21-32(28)26-6-4-3-5-7-26)37-33(35(41)42)19-25-8-9-25;40-35(41)34(28-14-8-3-9-15-28)36-30-21-29(32(22-30)26-12-6-2-7-13-26)24-39-18-16-27(17-19-39)33-23-31(37-38-33)20-25-10-4-1-5-11-25;1-4-39-32(21-30(37-39)18-24-10-12-28(35)13-11-24)26-14-16-38(17-15-26)22-27-19-29(36-33(23(2)3)34(40)41)20-31(27)25-8-6-5-7-9-25;1-21(2)32(33(40)41)36-26-17-25(28(18-26)23-7-5-4-6-8-23)20-39-13-11-24(12-14-39)31-19-27(37-38(31)3)15-22-9-10-29(34)30(35)16-22/h3-4,6-9,12-15,25,29-32,34,36,38H,2,5,10-11,16-24,26H2,1H3,(H,42,43);3-5,9-14,23,25,28-29,31,33-34,38H,2,6-8,15-22,24H2,1H3,(H,42,43);3-7,10-13,22,25,27-28,30,32-33,37H,2,8-9,14-21,23H2,1H3,(H,41,42);1-2,4-7,10-13,23,27-30,32,34,36H,3,8-9,14-22,24H2,(H,37,38)(H,40,41);5-13,21,23,26-27,29,31,33,36H,4,14-20,22H2,1-3H3,(H,40,41);4-10,16,19,21,24-26,28,32,36H,11-15,17-18,20H2,1-3H3,(H,40,41)/t31-,32?,34-,36?;29-,31?,33-,34?;28-,30?,32-,33?;29-,30?,32-,34?;27-,29?,31-,33?;25-,26?,28-,32?/m111111/s1
InChIKeyAXRIYZMLCJPVIE-PBSCHPLESA-N
MW3422.66 g/mol
LogP37.85
Rot. Bonds66

About 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid

2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid (PubChem CID 157263003) has the molecular formula C210H275F5N24O12 and a molecular weight of 3422.66 g/mol. Its IUPAC name is 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid
PubChem CID157263003
Molecular FormulaC210H275F5N24O12
Molecular Weight3422.66 g/mol
Exact Mass3420.16
IUPAC Name2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1C[C@H](CN2CCC(c3cc(Cc4ccc(F)c(F)c4)nn3C)CC2)[C@@H](c2ccccc2)C1)C(=O)O.CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C(C)C)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CC(NC(CC3CC3)C(=O)O)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CC(NC(CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.O=C(O)C(NC1C[C@H](CN2CCC(c3cc(Cc4ccccc4)[nH]n3)CC2)[C@@H](c2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C37H50N4O2.C36H47FN4O2.C35H45FN4O2.C35H46N4O2.C34H45FN4O2.C33H42F2N4O2/c1-2-41-35(25-33(39-41)22-27-12-6-3-7-13-27)29-18-20-40(21-19-29)26-31-23-32(24-34(31)28-14-8-4-9-15-28)38-36(37(42)43)30-16-10-5-11-17-30;1-2-41-35(23-32(39-41)19-26-11-13-30(37)14-12-26)28-15-17-40(18-16-28)24-29-21-31(22-33(29)27-9-4-3-5-10-27)38-34(36(42)43)20-25-7-6-8-25;1-2-40-34(22-31(38-40)18-24-10-12-29(36)13-11-24)27-14-16-39(17-15-27)23-28-20-30(21-32(28)26-6-4-3-5-7-26)37-33(35(41)42)19-25-8-9-25;40-35(41)34(28-14-8-3-9-15-28)36-30-21-29(32(22-30)26-12-6-2-7-13-26)24-39-18-16-27(17-19-39)33-23-31(37-38-33)20-25-10-4-1-5-11-25;1-4-39-32(21-30(37-39)18-24-10-12-28(35)13-11-24)26-14-16-38(17-15-26)22-27-19-29(36-33(23(2)3)34(40)41)20-31(27)25-8-6-5-7-9-25;1-21(2)32(33(40)41)36-26-17-25(28(18-26)23-7-5-4-6-8-23)20-39-13-11-24(12-14-39)31-19-27(37-38(31)3)15-22-9-10-29(34)30(35)16-22/h3-4,6-9,12-15,25,29-32,34,36,38H,2,5,10-11,16-24,26H2,1H3,(H,42,43);3-5,9-14,23,25,28-29,31,33-34,38H,2,6-8,15-22,24H2,1H3,(H,42,43);3-7,10-13,22,25,27-28,30,32-33,37H,2,8-9,14-21,23H2,1H3,(H,41,42);1-2,4-7,10-13,23,27-30,32,34,36H,3,8-9,14-22,24H2,(H,37,38)(H,40,41);5-13,21,23,26-27,29,31,33,36H,4,14-20,22H2,1-3H3,(H,40,41);4-10,16,19,21,24-26,28,32,36H,11-15,17-18,20H2,1-3H3,(H,40,41)/t31-,32?,34-,36?;29-,31?,33-,34?;28-,30?,32-,33?;29-,30?,32-,34?;27-,29?,31-,33?;25-,26?,28-,32?/m111111/s1
InChIKeyAXRIYZMLCJPVIE-PBSCHPLESA-N
XLogP37.85
TPSA433.20 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds66
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003422.66
LogP ≤ 537.85
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Analyze 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid
CID 59076724
3-cyclobutyl-2-[[3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]cyclopentyl]amino]propanoic acid
CID 142033398
2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 160677979
4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid
CID 142033543
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid
CID 59076705
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 5481119
3-cyclopropyl-2-[(4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid
CID 142033756
(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(benzenesulfonyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 516304
4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid
CID 142033452
(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076711
(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59880129
(2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 173184507

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid (CID 157263003) is 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid is CC(C)C(NC1C[C@H](CN2CCC(c3cc(Cc4ccc(F)c(F)c4)nn3C)CC2)[C@@H](c2ccccc2)C1)C(=O)O.CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C(C)C)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CC(NC(CC3CC3)C(=O)O)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CC(NC(CC3CCC3)C(=O)O)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.O=C(O)C(NC1C[C@H](CN2CCC(c3cc(Cc4ccccc4)[nH]n3)CC2)[C@@H](c2ccccc2)C1)C1CCCCC1.
What is the InChIKey of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid?
The InChIKey is AXRIYZMLCJPVIE-PBSCHPLESA-N. The full InChI is InChI=1S/C37H50N4O2.C36H47FN4O2.C35H45FN4O2.C35H46N4O2.C34H45FN4O2.C33H42F2N4O2/c1-2-41-35(25-33(39-41)22-27-12-6-3-7-13-27)29-18-20-40(21-19-29)26-31-23-32(24-34(31)28-14-8-4-9-15-28)38-36(37(42)43)30-16-10-5-11-17-30;1-2-41-35(23-32(39-41)19-26-11-13-30(37)14-12-26)28-15-17-40(18-16-28)24-29-21-31(22-33(29)27-9-4-3-5-10-27)38-34(36(42)43)20-25-7-6-8-25;1-2-40-34(22-31(38-40)18-24-10-12-29(36)13-11-24)27-14-16-39(17-15-27)23-28-20-30(21-32(28)26-6-4-3-5-7-26)37-33(35(41)42)19-25-8-9-25;40-35(41)34(28-14-8-3-9-15-28)36-30-21-29(32(22-30)26-12-6-2-7-13-26)24-39-18-16-27(17-19-39)33-23-31(37-38-33)20-25-10-4-1-5-11-25;1-4-39-32(21-30(37-39)18-24-10-12-28(35)13-11-24)26-14-16-38(17-15-26)22-27-19-29(36-33(23(2)3)34(40)41)20-31(27)25-8-6-5-7-9-25;1-21(2)32(33(40)41)36-26-17-25(28(18-26)23-7-5-4-6-8-23)20-39-13-11-24(12-14-39)31-19-27(37-38(31)3)15-22-9-10-29(34)30(35)16-22/h3-4,6-9,12-15,25,29-32,34,36,38H,2,5,10-11,16-24,26H2,1H3,(H,42,43);3-5,9-14,23,25,28-29,31,33-34,38H,2,6-8,15-22,24H2,1H3,(H,42,43);3-7,10-13,22,25,27-28,30,32-33,37H,2,8-9,14-21,23H2,1H3,(H,41,42);1-2,4-7,10-13,23,27-30,32,34,36H,3,8-9,14-22,24H2,(H,37,38)(H,40,41);5-13,21,23,26-27,29,31,33,36H,4,14-20,22H2,1-3H3,(H,40,41);4-10,16,19,21,24-26,28,32,36H,11-15,17-18,20H2,1-3H3,(H,40,41)/t31-,32?,34-,36?;29-,31?,33-,34?;28-,30?,32-,33?;29-,30?,32-,34?;27-,29?,31-,33?;25-,26?,28-,32?/m111111/s1.
What are the key properties of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid?
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid has a molecular weight of 3422.66 g/mol, XLogP of 37.85, 66 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 157263003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).