2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid

C174H237F3N14O10 — CID 158447144

IUPAC2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.CCn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.O=C(O)CN(C1CCCCC1)C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)CN(CC1CC1)C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)CN(CC1CCC1)C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C38H52N4O2.C37H50N4O2.C34H47FN2O2.C33H45FN2O2.C32H43FN2O2/c1-2-42-38(32(26-39-42)19-18-29-12-6-3-7-13-29)31-20-22-40(23-21-31)27-33-24-35(25-36(33)30-14-8-4-9-15-30)41(28-37(43)44)34-16-10-5-11-17-34;1-2-41-36(24-32(38-41)22-28-12-6-3-7-13-28)30-18-20-39(21-19-30)26-31-23-34(25-35(31)29-14-8-4-9-15-29)40(27-37(42)43)33-16-10-5-11-17-33;35-30-16-14-26(15-17-30)8-7-9-27-18-20-36(21-19-27)24-29-22-32(23-33(29)28-10-3-1-4-11-28)37(25-34(38)39)31-12-5-2-6-13-31;34-30-14-12-25(13-15-30)6-4-7-26-16-18-35(19-17-26)23-29-20-31(21-32(29)28-10-2-1-3-11-28)36(24-33(37)38)22-27-8-5-9-27;33-29-13-11-24(12-14-29)5-4-6-25-15-17-34(18-16-25)22-28-19-30(20-31(28)27-7-2-1-3-8-27)35(23-32(36)37)21-26-9-10-26/h3-4,6-9,12-15,26,31,33-36H,2,5,10-11,16-25,27-28H2,1H3,(H,43,44);3-4,6-9,12-15,24,30-31,33-35H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);1,3-4,10-11,14-17,27,29,31-33H,2,5-9,12-13,18-25H2,(H,38,39);1-3,10-15,26-27,29,31-32H,4-9,16-24H2,(H,37,38);1-3,7-8,11-14,25-26,28,30-31H,4-6,9-10,15-23H2,(H,36,37)/t33-,35?,36-;31-,34?,35-;29-,32?,33-;29-,31?,32-;28-,30?,31-/m11111/s1
InChIKeyHDNIXBVLLKSZRY-NXIZDOJCSA-N
MW2741.89 g/mol
LogP34.08
Rot. Bonds58

About 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid

2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid (PubChem CID 158447144) has the molecular formula C174H237F3N14O10 and a molecular weight of 2741.89 g/mol. Its IUPAC name is 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid
PubChem CID158447144
Molecular FormulaC174H237F3N14O10
Molecular Weight2741.89 g/mol
Exact Mass2739.84
IUPAC Name2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.CCn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.O=C(O)CN(C1CCCCC1)C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)CN(CC1CC1)C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)CN(CC1CCC1)C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C38H52N4O2.C37H50N4O2.C34H47FN2O2.C33H45FN2O2.C32H43FN2O2/c1-2-42-38(32(26-39-42)19-18-29-12-6-3-7-13-29)31-20-22-40(23-21-31)27-33-24-35(25-36(33)30-14-8-4-9-15-30)41(28-37(43)44)34-16-10-5-11-17-34;1-2-41-36(24-32(38-41)22-28-12-6-3-7-13-28)30-18-20-39(21-19-30)26-31-23-34(25-35(31)29-14-8-4-9-15-29)40(27-37(42)43)33-16-10-5-11-17-33;35-30-16-14-26(15-17-30)8-7-9-27-18-20-36(21-19-27)24-29-22-32(23-33(29)28-10-3-1-4-11-28)37(25-34(38)39)31-12-5-2-6-13-31;34-30-14-12-25(13-15-30)6-4-7-26-16-18-35(19-17-26)23-29-20-31(21-32(29)28-10-2-1-3-11-28)36(24-33(37)38)22-27-8-5-9-27;33-29-13-11-24(12-14-29)5-4-6-25-15-17-34(18-16-25)22-28-19-30(20-31(28)27-7-2-1-3-8-27)35(23-32(36)37)21-26-9-10-26/h3-4,6-9,12-15,26,31,33-36H,2,5,10-11,16-25,27-28H2,1H3,(H,43,44);3-4,6-9,12-15,24,30-31,33-35H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);1,3-4,10-11,14-17,27,29,31-33H,2,5-9,12-13,18-25H2,(H,38,39);1-3,10-15,26-27,29,31-32H,4-9,16-24H2,(H,37,38);1-3,7-8,11-14,25-26,28,30-31H,4-6,9-10,15-23H2,(H,36,37)/t33-,35?,36-;31-,34?,35-;29-,32?,33-;29-,31?,32-;28-,30?,31-/m11111/s1
InChIKeyHDNIXBVLLKSZRY-NXIZDOJCSA-N
XLogP34.08
TPSA254.54 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds58
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002741.89
LogP ≤ 534.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;(2R)-2-[[(3S,4R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;(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;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 157230157
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-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-ethylpyrazol-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 157679467
(2R)-2-[[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;(2R)-2-[[(3S,4R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 159639989
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;2-[cyclopentylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[3-(4-isocyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid;2-[2-methylpropyl-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 160035256
CID 160176677
CID 160176677
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopentylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid
CID 161680677
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;2-[cyclopentylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;bis(2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid);2-[[(3S,4S)-3-[[4-[3-(4-isocyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid;2-[2-methylpropyl-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 162107341

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]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid?
The IUPAC name of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid (CID 158447144) is 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.CCn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CC(N(CC(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.O=C(O)CN(C1CCCCC1)C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)CN(CC1CC1)C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.O=C(O)CN(CC1CCC1)C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid?
The InChIKey is HDNIXBVLLKSZRY-NXIZDOJCSA-N. The full InChI is InChI=1S/C38H52N4O2.C37H50N4O2.C34H47FN2O2.C33H45FN2O2.C32H43FN2O2/c1-2-42-38(32(26-39-42)19-18-29-12-6-3-7-13-29)31-20-22-40(23-21-31)27-33-24-35(25-36(33)30-14-8-4-9-15-30)41(28-37(43)44)34-16-10-5-11-17-34;1-2-41-36(24-32(38-41)22-28-12-6-3-7-13-28)30-18-20-39(21-19-30)26-31-23-34(25-35(31)29-14-8-4-9-15-29)40(27-37(42)43)33-16-10-5-11-17-33;35-30-16-14-26(15-17-30)8-7-9-27-18-20-36(21-19-27)24-29-22-32(23-33(29)28-10-3-1-4-11-28)37(25-34(38)39)31-12-5-2-6-13-31;34-30-14-12-25(13-15-30)6-4-7-26-16-18-35(19-17-26)23-29-20-31(21-32(29)28-10-2-1-3-11-28)36(24-33(37)38)22-27-8-5-9-27;33-29-13-11-24(12-14-29)5-4-6-25-15-17-34(18-16-25)22-28-19-30(20-31(28)27-7-2-1-3-8-27)35(23-32(36)37)21-26-9-10-26/h3-4,6-9,12-15,26,31,33-36H,2,5,10-11,16-25,27-28H2,1H3,(H,43,44);3-4,6-9,12-15,24,30-31,33-35H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);1,3-4,10-11,14-17,27,29,31-33H,2,5-9,12-13,18-25H2,(H,38,39);1-3,10-15,26-27,29,31-32H,4-9,16-24H2,(H,37,38);1-3,7-8,11-14,25-26,28,30-31H,4-6,9-10,15-23H2,(H,36,37)/t33-,35?,36-;31-,34?,35-;29-,32?,33-;29-,31?,32-;28-,30?,31-/m11111/s1.
What are the key properties of 2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid?
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid has a molecular weight of 2741.89 g/mol, XLogP of 34.08, 58 rotatable bonds, 5 hydrogen bond donors, and 19 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]-cyclohexylamino]acetic acid;2-[cyclobutylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclohexyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;2-[cyclopropylmethyl-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid is sourced from PubChem (CID 158447144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).