(2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C95H149N15O29 — CID 163978926

About (2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

(2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 163978926) has the molecular formula C95H149N15O29 and a molecular weight of 1965.31 g/mol. Its IUPAC name is (2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: (2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• PubChem CID: 163978926
• Molecular Formula: C95H149N15O29
• Molecular Weight: 1965.31 g/mol
• Exact Mass: 1964.06
• IUPAC Name: (2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• SMILES: CC(C)C[C@H](C)C(=O)O.COC(=O)[C@@H](N)C[C@@H]1CCNC1=O.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](N)CC(C)C.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1.COc1cccc2[nH]c(C(=O)O)cc12
• InChI: InChI=1S/C24H32N4O6.C19H33N3O6.C14H25N3O4.C13H22N2O5.C10H9NO3.C8H14N2O3.C7H14O2/c1-13(2)10-17(22(30)28-19(24(32)34-4)11-14-8-9-25-21(14)29)27-23(31)18-12-15-16(26-18)6-5-7-20(15)33-3;1-11(2)9-13(22-18(26)28-19(3,4)5)16(24)21-14(17(25)27-6)10-12-7-8-20-15(12)23;1-8(2)6-10(15)13(19)17-11(14(20)21-3)7-9-4-5-16-12(9)18;1-13(2,3)20-12(18)15-9(11(17)19-4)7-8-5-6-14-10(8)16;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-13-8(12)6(9)4-5-2-3-10-7(5)11;1-5(2)4-6(3)7(8)9/h5-7,12-14,17,19,26H,8-11H2,1-4H3,(H,25,29)(H,27,31)(H,28,30);11-14H,7-10H2,1-6H3,(H,20,23)(H,21,24)(H,22,26);8-11H,4-7,15H2,1-3H3,(H,16,18)(H,17,19);8-9H,5-7H2,1-4H3,(H,14,16)(H,15,18);2-5,11H,1H3,(H,12,13);5-6H,2-4,9H2,1H3,(H,10,11);5-6H,4H2,1-3H3,(H,8,9)/t14-,17-,19-;12-,13-,14-;9-,10-,11-;8-,9-;;5-,6-;6-/m0000.00/s1
• InChIKey: SWQFMNJHHXKTDN-LCYRPVQTSA-N
• XLogP: 5.38
• TPSA: 646.74 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 37
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.31
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	17
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 (2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The IUPAC name of (2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 163978926) is (2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

What is the SMILES notation for (2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The canonical SMILES for (2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is CC(C)C[C@H](C)C(=O)O.COC(=O)[C@@H](N)C[C@@H]1CCNC1=O.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](N)CC(C)C.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1.COc1cccc2[nH]c(C(=O)O)cc12.

What is the InChIKey of (2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The InChIKey is SWQFMNJHHXKTDN-LCYRPVQTSA-N. The full InChI is InChI=1S/C24H32N4O6.C19H33N3O6.C14H25N3O4.C13H22N2O5.C10H9NO3.C8H14N2O3.C7H14O2/c1-13(2)10-17(22(30)28-19(24(32)34-4)11-14-8-9-25-21(14)29)27-23(31)18-12-15-16(26-18)6-5-7-20(15)33-3;1-11(2)9-13(22-18(26)28-19(3,4)5)16(24)21-14(17(25)27-6)10-12-7-8-20-15(12)23;1-8(2)6-10(15)13(19)17-11(14(20)21-3)7-9-4-5-16-12(9)18;1-13(2,3)20-12(18)15-9(11(17)19-4)7-8-5-6-14-10(8)16;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-13-8(12)6(9)4-5-2-3-10-7(5)11;1-5(2)4-6(3)7(8)9/h5-7,12-14,17,19,26H,8-11H2,1-4H3,(H,25,29)(H,27,31)(H,28,30);11-14H,7-10H2,1-6H3,(H,20,23)(H,21,24)(H,22,26);8-11H,4-7,15H2,1-3H3,(H,16,18)(H,17,19);8-9H,5-7H2,1-4H3,(H,14,16)(H,15,18);2-5,11H,1H3,(H,12,13);5-6H,2-4,9H2,1H3,(H,10,11);5-6H,4H2,1-3H3,(H,8,9)/t14-,17-,19-;12-,13-,14-;9-,10-,11-;8-,9-;;5-,6-;6-/m0000.00/s1.

What are the key properties of (2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

(2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 1965.31 g/mol, XLogP of 5.38, 37 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,4-dimethylpentanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 163978926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).