benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide

C145H229N18O22- — CID 159620269

About benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide

benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide (PubChem CID 159620269) has the molecular formula C145H229N18O22- and a molecular weight of 2576.53 g/mol. Its IUPAC name is benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide
• PubChem CID: 159620269
• Molecular Formula: C145H229N18O22-
• Molecular Weight: 2576.53 g/mol
• Exact Mass: 2574.74
• IUPAC Name: benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide
• SMILES: CC(C)C(=O)NCC1CCCC1.CC(C)C(=O)NCC1CCCCC1.CC(C)C(=O)NCC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC(C)C(=O)NC[C@@H]1CCCN1.CC(C)C(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C.CC(C)C(=O)NC[C@@H]1CCN(C)C1.CC(C)C(=O)NC[C@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(C)C(=O)NC[C@H]1CCN(C(=O)OC(C)(C)C)C1.CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
• InChI: InChI=1S/C25H30N2O3.C22H24N2O3.C15H18N2O3.C15H28N2O3.2C14H26N2O3.C11H21NO.C10H20N2O.C10H19NO.C9H18N2O/c1-17(2)24(28)26-15-18-11-13-27(14-12-18)25(29)30-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23;1-15(2)21(25)24-20(22(26)27-14-16-8-4-3-5-9-16)12-17-13-23-19-11-7-6-10-18(17)19;1-9(2)14(18)17-13(15(19)20)7-10-8-16-12-6-4-3-5-11(10)12;1-11(2)13(18)16-9-12-7-6-8-17(10-12)14(19)20-15(3,4)5;1-10(2)12(17)15-8-11-6-7-16(9-11)13(18)19-14(3,4)5;1-10(2)12(17)15-9-11-7-6-8-16(11)13(18)19-14(3,4)5;1-9(2)11(13)12-8-10-6-4-3-5-7-10;1-8(2)10(13)11-6-9-4-5-12(3)7-9;1-8(2)10(12)11-7-9-5-3-4-6-9;1-7(2)9(12)11-6-8-4-3-5-10-8/h3-10,17-18,23H,11-16H2,1-2H3,(H,26,28);3-11,13,15,20,23H,12,14H2,1-2H3,(H,24,25);3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)(H,19,20);11-12H,6-10H2,1-5H3,(H,16,18);2*10-11H,6-9H2,1-5H3,(H,15,17);9-10H,3-8H2,1-2H3,(H,12,13);8-9H,4-7H2,1-3H3,(H,11,13);8-9H,3-7H2,1-2H3,(H,11,12);7-8,10H,3-6H2,1-2H3,(H,11,12)/p-1/t;20-;13-;12-;2*11-;;9-;;8-/m.00110.0.0/s1
• InChIKey: MNUQUPOXWXWIHR-ZYMBBZETSA-M
• XLogP: 20.70
• TPSA: 522.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2576.53
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide?

The IUPAC name of benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide (CID 159620269) is benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide.

What is the SMILES notation for benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide?

The canonical SMILES for benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide is CC(C)C(=O)NCC1CCCC1.CC(C)C(=O)NCC1CCCCC1.CC(C)C(=O)NCC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC(C)C(=O)NC[C@@H]1CCCN1.CC(C)C(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C.CC(C)C(=O)NC[C@@H]1CCN(C)C1.CC(C)C(=O)NC[C@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(C)C(=O)NC[C@H]1CCN(C(=O)OC(C)(C)C)C1.CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].

What is the InChIKey of benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide?

The InChIKey is MNUQUPOXWXWIHR-ZYMBBZETSA-M. The full InChI is InChI=1S/C25H30N2O3.C22H24N2O3.C15H18N2O3.C15H28N2O3.2C14H26N2O3.C11H21NO.C10H20N2O.C10H19NO.C9H18N2O/c1-17(2)24(28)26-15-18-11-13-27(14-12-18)25(29)30-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23;1-15(2)21(25)24-20(22(26)27-14-16-8-4-3-5-9-16)12-17-13-23-19-11-7-6-10-18(17)19;1-9(2)14(18)17-13(15(19)20)7-10-8-16-12-6-4-3-5-11(10)12;1-11(2)13(18)16-9-12-7-6-8-17(10-12)14(19)20-15(3,4)5;1-10(2)12(17)15-8-11-6-7-16(9-11)13(18)19-14(3,4)5;1-10(2)12(17)15-9-11-7-6-8-16(11)13(18)19-14(3,4)5;1-9(2)11(13)12-8-10-6-4-3-5-7-10;1-8(2)10(13)11-6-9-4-5-12(3)7-9;1-8(2)10(12)11-7-9-5-3-4-6-9;1-7(2)9(12)11-6-8-4-3-5-10-8/h3-10,17-18,23H,11-16H2,1-2H3,(H,26,28);3-11,13,15,20,23H,12,14H2,1-2H3,(H,24,25);3-6,8-9,13,16H,7H2,1-2H3,(H,17,18)(H,19,20);11-12H,6-10H2,1-5H3,(H,16,18);2*10-11H,6-9H2,1-5H3,(H,15,17);9-10H,3-8H2,1-2H3,(H,12,13);8-9H,4-7H2,1-3H3,(H,11,13);8-9H,3-7H2,1-2H3,(H,11,12);7-8,10H,3-6H2,1-2H3,(H,11,12)/p-1/t;20-;13-;12-;2*11-;;9-;;8-/m.00110.0.0/s1.

What are the key properties of benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide?

benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide has a molecular weight of 2576.53 g/mol, XLogP of 20.70, 38 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[(2-methylpropanoylamino)methyl]pyrrolidine-1-carboxylate;N-(cyclohexylmethyl)-2-methylpropanamide;N-(cyclopentylmethyl)-2-methylpropanamide;9H-fluoren-9-ylmethyl 4-[(2-methylpropanoylamino)methyl]piperidine-1-carboxylate;(2S)-3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoate;2-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]propanamide;2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 159620269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).