(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid

C25H45N5O6S — CID 10530565

About (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10530565) has the molecular formula C25H45N5O6S and a molecular weight of 543.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 10530565
• Molecular Formula: C25H45N5O6S
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.31
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: C=C(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)O
• InChI: InChI=1S/C25H45N5O6S/c1-8-15(5)20(26)23(33)30-21(16(6)9-2)24(34)27-13-19(31)28-18(12-14(3)4)22(32)29-17(25(35)36)10-11-37-7/h15-18,20-21H,3,8-13,26H2,1-2,4-7H3,(H,27,34)(H,28,31)(H,29,32)(H,30,33)(H,35,36)/t15-,16-,17-,18-,20-,21-/m0/s1
• InChIKey: KKMUGUDVUGSDRO-ZKHIMWLXSA-N
• XLogP: 0.78
• TPSA: 179.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 10530565) is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid is C=C(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is KKMUGUDVUGSDRO-ZKHIMWLXSA-N. The full InChI is InChI=1S/C25H45N5O6S/c1-8-15(5)20(26)23(33)30-21(16(6)9-2)24(34)27-13-19(31)28-18(12-14(3)4)22(32)29-17(25(35)36)10-11-37-7/h15-18,20-21H,3,8-13,26H2,1-2,4-7H3,(H,27,34)(H,28,31)(H,29,32)(H,30,33)(H,35,36)/t15-,16-,17-,18-,20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 543.73 g/mol, XLogP of 0.78, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10530565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).