(2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid

C22H28N2O8 — CID 100927523

About (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid

(2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid (PubChem CID 100927523) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid
• PubChem CID: 100927523
• Molecular Formula: C22H28N2O8
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.18
• IUPAC Name: (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C22H28N2O8/c1-3-15(2)20(22(31)32)24-18(26)13-11-9-7-5-4-6-8-10-12-17(25)23-16(21(29)30)14-19(27)28/h4-13,15-16,20H,3,14H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)(H,31,32)/b5-4+,8-6+,9-7+,12-10+,13-11+/t15-,16-,20-/m0/s1
• InChIKey: YTWNEOFIUIUJTG-PVVCQKLLSA-N
• XLogP: 1.43
• TPSA: 170.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid (CID 100927523) is (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid is CC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid?

The InChIKey is YTWNEOFIUIUJTG-PVVCQKLLSA-N. The full InChI is InChI=1S/C22H28N2O8/c1-3-15(2)20(22(31)32)24-18(26)13-11-9-7-5-4-6-8-10-12-17(25)23-16(21(29)30)14-19(27)28/h4-13,15-16,20H,3,14H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)(H,31,32)/b5-4+,8-6+,9-7+,12-10+,13-11+/t15-,16-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid?

(2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid has a molecular weight of 448.47 g/mol, XLogP of 1.43, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid is sourced from PubChem (CID 100927523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).