2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid

C18H30N6O7 — CID 175723770

About 2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 175723770) has the molecular formula C18H30N6O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid
• PubChem CID: 175723770
• Molecular Formula: C18H30N6O7
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.22
• IUPAC Name: 2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid
• SMILES: CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C18H30N6O7/c1-9(2)15(20)18(31)24-5-3-4-11(24)17(30)21-7-13(26)23-10(6-12(19)25)16(29)22-8-14(27)28/h9-11,15H,3-8,20H2,1-2H3,(H2,19,25)(H,21,30)(H,22,29)(H,23,26)(H,27,28)/t10-,11-,15-/m0/s1
• InChIKey: WPOPJDDHKKYEPP-PGUXBMHVSA-N
• XLogP: -3.36
• TPSA: 214.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 175723770) is 2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid?

The InChIKey is WPOPJDDHKKYEPP-PGUXBMHVSA-N. The full InChI is InChI=1S/C18H30N6O7/c1-9(2)15(20)18(31)24-5-3-4-11(24)17(30)21-7-13(26)23-10(6-12(19)25)16(29)22-8-14(27)28/h9-11,15H,3-8,20H2,1-2H3,(H2,19,25)(H,21,30)(H,22,29)(H,23,26)(H,27,28)/t10-,11-,15-/m0/s1.

What are the key properties of 2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid?

2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 442.47 g/mol, XLogP of -3.36, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-amino-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 175723770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).