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

C201H271F6N19O12 — CID 162107341

About 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

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 (PubChem CID 162107341) has the molecular formula C201H271F6N19O12 and a molecular weight of 3259.49 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162107341
• Molecular Formula: C201H271F6N19O12
• Molecular Weight: 3259.49 g/mol
• Exact Mass: 3257.11
• IUPAC Name: 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
• SMILES: CC(C)CN(CC(=O)O)C1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.CCn1nc(Cc2ccc(F)c(F)c2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C(C)C)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccc(F)c(F)c2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C(C)C)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)CN(CC1CCCC1)C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.[C-]#[N+]c1ccc(CCCC2CCN(C[C@H]3CC(N(CC(=O)O)CC(C)C)C[C@@H]3c3ccccc3)CC2)cc1
• InChI: InChI=1S/2C34H44F2N4O2.C34H45FN4O2.C34H47FN2O2.C33H45N3O2.C32H46N2O2/c2*1-4-40-32(20-28(38-40)16-23-10-11-30(35)31(36)17-23)25-12-14-39(15-13-25)21-26-18-27(37-33(22(2)3)34(41)42)19-29(26)24-8-6-5-7-9-24;1-4-39-32(21-30(37-39)17-24-9-6-5-7-10-24)25-13-15-38(16-14-25)22-27-19-29(36-33(23(2)3)34(40)41)20-31(27)26-11-8-12-28(35)18-26;35-31-15-13-26(14-16-31)9-6-10-27-17-19-36(20-18-27)24-30-21-32(22-33(30)29-11-2-1-3-12-29)37(25-34(38)39)23-28-7-4-5-8-28;1-25(2)22-36(24-33(37)38)31-20-29(32(21-31)28-10-5-4-6-11-28)23-35-18-16-27(17-19-35)9-7-8-26-12-14-30(34-3)15-13-26;1-25(2)22-34(24-32(35)36)30-20-29(31(21-30)28-14-7-4-8-15-28)23-33-18-16-27(17-19-33)13-9-12-26-10-5-3-6-11-26/h2*5-11,17,20,22,25-27,29,33,37H,4,12-16,18-19,21H2,1-3H3,(H,41,42);5-12,18,21,23,25,27,29,31,33,36H,4,13-17,19-20,22H2,1-3H3,(H,40,41);1-3,11-16,27-28,30,32-33H,4-10,17-25H2,(H,38,39);4-6,10-15,25,27,29,31-32H,7-9,16-24H2,1-2H3,(H,37,38);3-8,10-11,14-15,25,27,29-31H,9,12-13,16-24H2,1-2H3,(H,35,36)/t2*26-,27?,29-,33?;27-,29?,31-,33?;30-,32?,33-;29-,31?,32-;29-,30?,31-/m111111/s1
• InChIKey: ZFRHYVJDFWKHHJ-HBSFNGPKSA-N
• XLogP: 38.70
• TPSA: 346.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 69
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3259.49
LogP ≤ 5	38.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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-(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)CN(CC(=O)O)C1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.CCn1nc(Cc2ccc(F)c(F)c2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C(C)C)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccc(F)c(F)c2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C(C)C)C[C@@H]2c2ccccc2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(NC(C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)CN(CC1CCCC1)C1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.[C-]#[N+]c1ccc(CCCC2CCN(C[C@H]3CC(N(CC(=O)O)CC(C)C)C[C@@H]3c3ccccc3)CC2)cc1.

What is the InChIKey of 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?

The InChIKey is ZFRHYVJDFWKHHJ-HBSFNGPKSA-N. The full InChI is InChI=1S/2C34H44F2N4O2.C34H45FN4O2.C34H47FN2O2.C33H45N3O2.C32H46N2O2/c2*1-4-40-32(20-28(38-40)16-23-10-11-30(35)31(36)17-23)25-12-14-39(15-13-25)21-26-18-27(37-33(22(2)3)34(41)42)19-29(26)24-8-6-5-7-9-24;1-4-39-32(21-30(37-39)17-24-9-6-5-7-10-24)25-13-15-38(16-14-25)22-27-19-29(36-33(23(2)3)34(40)41)20-31(27)26-11-8-12-28(35)18-26;35-31-15-13-26(14-16-31)9-6-10-27-17-19-36(20-18-27)24-30-21-32(22-33(30)29-11-2-1-3-12-29)37(25-34(38)39)23-28-7-4-5-8-28;1-25(2)22-36(24-33(37)38)31-20-29(32(21-31)28-10-5-4-6-11-28)23-35-18-16-27(17-19-35)9-7-8-26-12-14-30(34-3)15-13-26;1-25(2)22-34(24-32(35)36)30-20-29(31(21-30)28-14-7-4-8-15-28)23-33-18-16-27(17-19-33)13-9-12-26-10-5-3-6-11-26/h2*5-11,17,20,22,25-27,29,33,37H,4,12-16,18-19,21H2,1-3H3,(H,41,42);5-12,18,21,23,25,27,29,31,33,36H,4,13-17,19-20,22H2,1-3H3,(H,40,41);1-3,11-16,27-28,30,32-33H,4-10,17-25H2,(H,38,39);4-6,10-15,25,27,29,31-32H,7-9,16-24H2,1-2H3,(H,37,38);3-8,10-11,14-15,25,27,29-31H,9,12-13,16-24H2,1-2H3,(H,35,36)/t2*26-,27?,29-,33?;27-,29?,31-,33?;30-,32?,33-;29-,31?,32-;29-,30?,31-/m111111/s1.

What are the key properties of 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?

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 has a molecular weight of 3259.49 g/mol, XLogP of 38.70, 69 rotatable bonds, 9 hydrogen bond donors, and 24 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-(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 is sourced from PubChem (CID 162107341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).