2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid

C19H30N6O8 — CID 5490906

About 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid (PubChem CID 5490906) has the molecular formula C19H30N6O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid
• PubChem CID: 5490906
• Molecular Formula: C19H30N6O8
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.21
• IUPAC Name: 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid
• SMILES: C[C@H](NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)NCC(=O)O
• InChI: InChI=1S/C19H30N6O8/c1-10(17(31)22-8-16(29)30)23-14(27)7-21-18(32)13-5-11(26)9-25(13)19(33)12-3-2-4-24(12)15(28)6-20/h10-13,26H,2-9,20H2,1H3,(H,21,32)(H,22,31)(H,23,27)(H,29,30)/t10-,11+,12-,13-/m0/s1
• InChIKey: YQAXFVHNHSPUPO-RNJOBUHISA-N
• XLogP: -4.28
• TPSA: 211.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	-4.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid (CID 5490906) is 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid is C[C@H](NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid?

The InChIKey is YQAXFVHNHSPUPO-RNJOBUHISA-N. The full InChI is InChI=1S/C19H30N6O8/c1-10(17(31)22-8-16(29)30)23-14(27)7-21-18(32)13-5-11(26)9-25(13)19(33)12-3-2-4-24(12)15(28)6-20/h10-13,26H,2-9,20H2,1H3,(H,21,32)(H,22,31)(H,23,27)(H,29,30)/t10-,11+,12-,13-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid?

2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid has a molecular weight of 470.48 g/mol, XLogP of -4.28, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 5490906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).