2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid

C36H59N11O12 — CID 177177705

About 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 177177705) has the molecular formula C36H59N11O12 and a molecular weight of 837.93 g/mol. Its IUPAC name is 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
• PubChem CID: 177177705
• Molecular Formula: C36H59N11O12
• Molecular Weight: 837.93 g/mol
• Exact Mass: 837.43
• IUPAC Name: 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
• SMILES: CC(C)N(CC(=O)NCC(=O)N(C(C)C)C(C)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)O)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C1CCCN1
• InChI: InChI=1S/C36H59N11O12/c1-20(2)46(30(52)16-42-35(58)24(10-11-26(37)48)44-27(49)14-40-34(57)23-8-6-12-38-23)19-28(50)39-17-31(53)47(21(3)4)22(5)33(56)41-15-29(51)45-13-7-9-25(45)36(59)43-18-32(54)55/h20-25,38H,6-19H2,1-5H3,(H2,37,48)(H,39,50)(H,40,57)(H,41,56)(H,42,58)(H,43,59)(H,44,49)(H,54,55)/t22?,23?,24-,25?/m0/s1
• InChIKey: ZDAWGPJLSQXPMC-YMDASHEASA-N
• XLogP: -4.99
• TPSA: 327.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.93
LogP ≤ 5	-4.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 177177705) is 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid is CC(C)N(CC(=O)NCC(=O)N(C(C)C)C(C)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)O)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)C1CCCN1.

What is the InChIKey of 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The InChIKey is ZDAWGPJLSQXPMC-YMDASHEASA-N. The full InChI is InChI=1S/C36H59N11O12/c1-20(2)46(30(52)16-42-35(58)24(10-11-26(37)48)44-27(49)14-40-34(57)23-8-6-12-38-23)19-28(50)39-17-31(53)47(21(3)4)22(5)33(56)41-15-29(51)45-13-7-9-25(45)36(59)43-18-32(54)55/h20-25,38H,6-19H2,1-5H3,(H2,37,48)(H,39,50)(H,40,57)(H,41,56)(H,42,58)(H,43,59)(H,44,49)(H,54,55)/t22?,23?,24-,25?/m0/s1.

What are the key properties of 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid?

2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 837.93 g/mol, XLogP of -4.99, 23 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[2-[[2-[[2-[[2-[[(2S)-5-amino-5-oxo-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]pentanoyl]amino]acetyl]-propan-2-ylamino]acetyl]amino]acetyl]-propan-2-ylamino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 177177705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).