2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid

C21H36N6O7 — CID 52917433

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid (PubChem CID 52917433) has the molecular formula C21H36N6O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid
• PubChem CID: 52917433
• Molecular Formula: C21H36N6O7
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.26
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)NCC(=O)O
• InChI: InChI=1S/C21H36N6O7/c1-11(2)9-15(21(34)25-12(3)18(31)24-10-17(29)30)27-20(33)14(6-7-16(22)28)26-19(32)13-5-4-8-23-13/h11-15,23H,4-10H2,1-3H3,(H2,22,28)(H,24,31)(H,25,34)(H,26,32)(H,27,33)(H,29,30)/t12-,13-,14-,15-/m0/s1
• InChIKey: AVJOPHVDVJCXRL-AJNGGQMLSA-N
• XLogP: -2.27
• TPSA: 208.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid (CID 52917433) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid?

The InChIKey is AVJOPHVDVJCXRL-AJNGGQMLSA-N. The full InChI is InChI=1S/C21H36N6O7/c1-11(2)9-15(21(34)25-12(3)18(31)24-10-17(29)30)27-20(33)14(6-7-16(22)28)26-19(32)13-5-4-8-23-13/h11-15,23H,4-10H2,1-3H3,(H2,22,28)(H,24,31)(H,25,34)(H,26,32)(H,27,33)(H,29,30)/t12-,13-,14-,15-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid has a molecular weight of 484.55 g/mol, XLogP of -2.27, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 52917433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).