tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride

C97H143ClN12O29 — CID 163976554

About tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride

tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride (PubChem CID 163976554) has the molecular formula C97H143ClN12O29 and a molecular weight of 1976.72 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride
• PubChem CID: 163976554
• Molecular Formula: C97H143ClN12O29
• Molecular Weight: 1976.72 g/mol
• Exact Mass: 1974.98
• IUPAC Name: tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride
• SMILES: COC(=O)[C@@H](C)C[C@@H]1CCNC1=O.COC(=O)[C@@H](N)C[C@@H]1CCNC1=O.COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C)CN1.COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)c1cc2c(OC)cccc2[nH]1.C[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.Cl.O=C(O)c1cc2c(O)cccc2[nH]1
• InChI: InChI=1S/C25H31N3O6.C20H32N2O6.C15H24N2O4.C11H19NO4.C9H7NO3.C9H15NO3.C8H14N2O3.ClH/c1-14-10-20(23(30)27-19(25(32)34-3)11-15-6-4-8-21(15)29)28(13-14)24(31)18-12-16-17(26-18)7-5-9-22(16)33-2;1-12-9-15(22(11-12)19(26)28-20(2,3)4)17(24)21-14(18(25)27-5)10-13-7-6-8-16(13)23;1-9-6-11(16-8-9)14(19)17-12(15(20)21-2)7-10-4-3-5-13(10)18;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4;11-8-3-1-2-6-5(8)4-7(10-6)9(12)13;1-6(9(12)13-2)5-7-3-4-10-8(7)11;1-13-8(12)6(9)4-5-2-3-10-7(5)11;/h5,7,9,12,14-15,19-20,26H,4,6,8,10-11,13H2,1-3H3,(H,27,30);12-15H,6-11H2,1-5H3,(H,21,24);9-12,16H,3-8H2,1-2H3,(H,17,19);7-8H,5-6H2,1-4H3,(H,13,14);1-4,10-11H,(H,12,13);6-7H,3-5H2,1-2H3,(H,10,11);5-6H,2-4,9H2,1H3,(H,10,11);1H/t14-,15+,19+,20+;12-,13+,14+,15+;9-,10+,11+,12+;7-,8+;;6-,7-;5-,6-;/m1111.00./s1
• InChIKey: BGZRELZLZUMHCJ-UVISLASSSA-N
• XLogP: 7.94
• TPSA: 581.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1976.72
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride?

The IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride (CID 163976554) is tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride.

What is the SMILES notation for tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride?

The canonical SMILES for tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride is COC(=O)[C@@H](C)C[C@@H]1CCNC1=O.COC(=O)[C@@H](N)C[C@@H]1CCNC1=O.COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C)CN1.COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)c1cc2c(OC)cccc2[nH]1.C[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.Cl.O=C(O)c1cc2c(O)cccc2[nH]1.

What is the InChIKey of tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride?

The InChIKey is BGZRELZLZUMHCJ-UVISLASSSA-N. The full InChI is InChI=1S/C25H31N3O6.C20H32N2O6.C15H24N2O4.C11H19NO4.C9H7NO3.C9H15NO3.C8H14N2O3.ClH/c1-14-10-20(23(30)27-19(25(32)34-3)11-15-6-4-8-21(15)29)28(13-14)24(31)18-12-16-17(26-18)7-5-9-22(16)33-2;1-12-9-15(22(11-12)19(26)28-20(2,3)4)17(24)21-14(18(25)27-5)10-13-7-6-8-16(13)23;1-9-6-11(16-8-9)14(19)17-12(15(20)21-2)7-10-4-3-5-13(10)18;1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4;11-8-3-1-2-6-5(8)4-7(10-6)9(12)13;1-6(9(12)13-2)5-7-3-4-10-8(7)11;1-13-8(12)6(9)4-5-2-3-10-7(5)11;/h5,7,9,12,14-15,19-20,26H,4,6,8,10-11,13H2,1-3H3,(H,27,30);12-15H,6-11H2,1-5H3,(H,21,24);9-12,16H,3-8H2,1-2H3,(H,17,19);7-8H,5-6H2,1-4H3,(H,13,14);1-4,10-11H,(H,12,13);6-7H,3-5H2,1-2H3,(H,10,11);5-6H,2-4,9H2,1H3,(H,10,11);1H/t14-,15+,19+,20+;12-,13+,14+,15+;9-,10+,11+,12+;7-,8+;;6-,7-;5-,6-;/m1111.00./s1.

What are the key properties of tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride?

tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride has a molecular weight of 1976.72 g/mol, XLogP of 7.94, 25 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]-4-methylpyrrolidine-1-carboxylate;4-hydroxy-1H-indole-2-carboxylic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S,4R)-1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-2-[[(2S,4R)-4-methylpyrrolidine-2-carbonyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;hydrochloride is sourced from PubChem (CID 163976554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).