(2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid

C22H27N5O9 — CID 155444740

About (2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 155444740) has the molecular formula C22H27N5O9 and a molecular weight of 505.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 155444740
• Molecular Formula: C22H27N5O9
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.18
• IUPAC Name: (2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C22H27N5O9/c1-13(21(34)24-14(2)22(35)36)23-15(28)3-4-16(29)25(9-11-26-17(30)5-6-18(26)31)10-12-27-19(32)7-8-20(27)33/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,23,28)(H,24,34)(H,35,36)/t13-,14-/m0/s1
• InChIKey: IRCMDDKHQNPENA-KBPBESRZSA-N
• XLogP: -2.46
• TPSA: 190.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid (CID 155444740) is (2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)N(CCN1C(=O)C=CC1=O)CCN1C(=O)C=CC1=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is IRCMDDKHQNPENA-KBPBESRZSA-N. The full InChI is InChI=1S/C22H27N5O9/c1-13(21(34)24-14(2)22(35)36)23-15(28)3-4-16(29)25(9-11-26-17(30)5-6-18(26)31)10-12-27-19(32)7-8-20(27)33/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,23,28)(H,24,34)(H,35,36)/t13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 505.48 g/mol, XLogP of -2.46, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 155444740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).