(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide

C23H42N6O6 — CID 134826989

About (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide

(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide (PubChem CID 134826989) has the molecular formula C23H42N6O6 and a molecular weight of 498.63 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide
• PubChem CID: 134826989
• Molecular Formula: C23H42N6O6
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.32
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C23H42N6O6/c1-11(2)8-15(19(31)20(25)32)27-17(30)10-26-22(34)16(9-12(3)4)28-23(35)18(13(5)6)29-21(33)14(7)24/h11-16,18H,8-10,24H2,1-7H3,(H2,25,32)(H,26,34)(H,27,30)(H,28,35)(H,29,33)/t14-,15-,16-,18-/m0/s1
• InChIKey: NMHJKGWCARCMGN-OVWQWFNUSA-N
• XLogP: -1.29
• TPSA: 202.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide (CID 134826989) is (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)C(N)=O.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide?

The InChIKey is NMHJKGWCARCMGN-OVWQWFNUSA-N. The full InChI is InChI=1S/C23H42N6O6/c1-11(2)8-15(19(31)20(25)32)27-17(30)10-26-22(34)16(9-12(3)4)28-23(35)18(13(5)6)29-21(33)14(7)24/h11-16,18H,8-10,24H2,1-7H3,(H2,25,32)(H,26,34)(H,27,30)(H,28,35)(H,29,33)/t14-,15-,16-,18-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide?

(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide has a molecular weight of 498.63 g/mol, XLogP of -1.29, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-methyl-2-oxohexanamide is sourced from PubChem (CID 134826989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).