(2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride

C135H160Cl3F4N29O18S — CID 163454672

About (2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride

(2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride (PubChem CID 163454672) has the molecular formula C135H160Cl3F4N29O18S and a molecular weight of 2691.37 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride
• PubChem CID: 163454672
• Molecular Formula: C135H160Cl3F4N29O18S
• Molecular Weight: 2691.37 g/mol
• Exact Mass: 2688.12
• IUPAC Name: (2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride
• SMILES: C=CCN(CCC[C@H](N)C(=O)O)[C@@H]1C[C@H]1c1ccc(F)cc1.C=CCN(CCC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCCCC1)[C@@H]1C[C@H]1c1ccc(F)cc1.C=CCN(CCC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)O)[C@@H]1C[C@H]1c1ccc(F)cc1.CC(C)(C)OC(=O)N1CCNCC1.CN1C(=O)CC(=O)N(C)C1=O.O=C(Cl)c1ccc(-n2ccnn2)cc1.O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCCCC1)c1ccc(-n2ccnn2)cc1.O=C(O)c1ccc(-n2ccnn2)cc1.O=S(Cl)Cl
• InChI: InChI=1S/C31H37FN6O2.C28H33FN6O2.C26H28FN5O3.C17H23FN2O2.C9H6ClN3O.C9H7N3O2.C9H18N2O2.C6H8N2O3.Cl2OS/c1-2-17-36(29-22-27(29)23-8-12-25(32)13-9-23)20-6-7-28(31(40)37-18-4-3-5-19-37)34-30(39)24-10-14-26(15-11-24)38-21-16-33-35-38;29-22-10-6-20(7-11-22)24-19-26(24)30-14-4-5-25(28(37)34-16-2-1-3-17-34)32-27(36)21-8-12-23(13-9-21)35-18-15-31-33-35;1-2-14-31(24-17-22(24)18-5-9-20(27)10-6-18)15-3-4-23(26(34)35)29-25(33)19-7-11-21(12-8-19)32-16-13-28-30-32;1-2-9-20(10-3-4-15(19)17(21)22)16-11-14(16)12-5-7-13(18)8-6-12;10-9(14)7-1-3-8(4-2-7)13-6-5-11-12-13;13-9(14)7-1-3-8(4-2-7)12-6-5-10-11-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-7-4(9)3-5(10)8(2)6(7)11;1-4(2)3/h2,8-16,21,27-29H,1,3-7,17-20,22H2,(H,34,39);6-13,15,18,24-26,30H,1-5,14,16-17,19H2,(H,32,36);2,5-13,16,22-24H,1,3-4,14-15,17H2,(H,29,33)(H,34,35);2,5-8,14-16H,1,3-4,9-11,19H2,(H,21,22);1-6H;1-6H,(H,13,14);10H,4-7H2,1-3H3;3H2,1-2H3;/t27-,28-,29+;24-,25-,26+;22-,23-,24+;14-,15-,16+;;;;;/m0000...../s1
• InChIKey: BJLBCTJDTTWNBD-FHNGTGFISA-N
• XLogP: 17.47
• TPSA: 574.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 47
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2691.37
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride?

The IUPAC name of (2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride (CID 163454672) is (2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride.

What is the SMILES notation for (2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride?

The canonical SMILES for (2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride is C=CCN(CCC[C@H](N)C(=O)O)[C@@H]1C[C@H]1c1ccc(F)cc1.C=CCN(CCC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCCCC1)[C@@H]1C[C@H]1c1ccc(F)cc1.C=CCN(CCC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)O)[C@@H]1C[C@H]1c1ccc(F)cc1.CC(C)(C)OC(=O)N1CCNCC1.CN1C(=O)CC(=O)N(C)C1=O.O=C(Cl)c1ccc(-n2ccnn2)cc1.O=C(N[C@@H](CCCN[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCCCC1)c1ccc(-n2ccnn2)cc1.O=C(O)c1ccc(-n2ccnn2)cc1.O=S(Cl)Cl.

What is the InChIKey of (2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride?

The InChIKey is BJLBCTJDTTWNBD-FHNGTGFISA-N. The full InChI is InChI=1S/C31H37FN6O2.C28H33FN6O2.C26H28FN5O3.C17H23FN2O2.C9H6ClN3O.C9H7N3O2.C9H18N2O2.C6H8N2O3.Cl2OS/c1-2-17-36(29-22-27(29)23-8-12-25(32)13-9-23)20-6-7-28(31(40)37-18-4-3-5-19-37)34-30(39)24-10-14-26(15-11-24)38-21-16-33-35-38;29-22-10-6-20(7-11-22)24-19-26(24)30-14-4-5-25(28(37)34-16-2-1-3-17-34)32-27(36)21-8-12-23(13-9-21)35-18-15-31-33-35;1-2-14-31(24-17-22(24)18-5-9-20(27)10-6-18)15-3-4-23(26(34)35)29-25(33)19-7-11-21(12-8-19)32-16-13-28-30-32;1-2-9-20(10-3-4-15(19)17(21)22)16-11-14(16)12-5-7-13(18)8-6-12;10-9(14)7-1-3-8(4-2-7)13-6-5-11-12-13;13-9(14)7-1-3-8(4-2-7)12-6-5-10-11-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-7-4(9)3-5(10)8(2)6(7)11;1-4(2)3/h2,8-16,21,27-29H,1,3-7,17-20,22H2,(H,34,39);6-13,15,18,24-26,30H,1-5,14,16-17,19H2,(H,32,36);2,5-13,16,22-24H,1,3-4,14-15,17H2,(H,29,33)(H,34,35);2,5-8,14-16H,1,3-4,9-11,19H2,(H,21,22);1-6H;1-6H,(H,13,14);10H,4-7H2,1-3H3;3H2,1-2H3;/t27-,28-,29+;24-,25-,26+;22-,23-,24+;14-,15-,16+;;;;;/m0000...../s1.

What are the key properties of (2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride?

(2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride has a molecular weight of 2691.37 g/mol, XLogP of 17.47, 47 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride is sourced from PubChem (CID 163454672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).