bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C33H52N5O6- — CID 131723563

About bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 131723563) has the molecular formula C33H52N5O6- and a molecular weight of 614.81 g/mol. Its IUPAC name is bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 131723563
• Molecular Formula: C33H52N5O6-
• Molecular Weight: 614.81 g/mol
• Exact Mass: 614.39
• IUPAC Name: bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)O.CC(C)C[N-]CC(C)C
• InChI: InChI=1S/C25H34N4O6.C8H18N/c1-24(2,3)35-23(34)28-25(4,5)22(33)27-18(20(30)29-12-8-11-19(29)21(31)32)13-15-14-26-17-10-7-6-9-16(15)17;1-7(2)5-9-6-8(3)4/h6-7,9-10,14,18-19,26H,8,11-13H2,1-5H3,(H,27,33)(H,28,34)(H,31,32);7-8H,5-6H2,1-4H3/q;-1/t18-,19-;/m1./s1
• InChIKey: QYRJJYQIVZWRAQ-STYNFMPRSA-N
• XLogP: 5.25
• TPSA: 154.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 131723563) is bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)O.CC(C)C[N-]CC(C)C.

What is the InChIKey of bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QYRJJYQIVZWRAQ-STYNFMPRSA-N. The full InChI is InChI=1S/C25H34N4O6.C8H18N/c1-24(2,3)35-23(34)28-25(4,5)22(33)27-18(20(30)29-12-8-11-19(29)21(31)32)13-15-14-26-17-10-7-6-9-16(15)17;1-7(2)5-9-6-8(3)4/h6-7,9-10,14,18-19,26H,8,11-13H2,1-5H3,(H,27,33)(H,28,34)(H,31,32);7-8H,5-6H2,1-4H3/q;-1/t18-,19-;/m1./s1.

What are the key properties of bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 614.81 g/mol, XLogP of 5.25, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-methylpropyl)azanide;(2R)-1-[(2R)-3-(1H-indol-3-yl)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131723563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).