(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C42H67N5O10 — CID 502955

About (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 502955) has the molecular formula C42H67N5O10 and a molecular weight of 802.02 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 502955
• Molecular Formula: C42H67N5O10
• Molecular Weight: 802.02 g/mol
• Exact Mass: 801.49
• IUPAC Name: (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• SMILES: CCCCCCCC(=O)CC(NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C42H67N5O10/c1-9-11-12-13-17-20-30(48)24-31(38(52)43-32(25-35(50)51)39(53)45-33(42(56)57)23-26(3)4)44-40(54)36(28(7)10-2)46-41(55)37(27(5)6)47(8)34(49)22-21-29-18-15-14-16-19-29/h14-16,18-19,26-28,31-33,36-37H,9-13,17,20-25H2,1-8H3,(H,43,52)(H,44,54)(H,45,53)(H,46,55)(H,50,51)(H,56,57)/t28-,31?,32-,33-,36-,37-/m0/s1
• InChIKey: VSZALHBJNXQCDL-FMAQDREXSA-N
• XLogP: 4.01
• TPSA: 228.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.02
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 502955) is (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CCCCCCCC(=O)CC(NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCc1ccccc1)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is VSZALHBJNXQCDL-FMAQDREXSA-N. The full InChI is InChI=1S/C42H67N5O10/c1-9-11-12-13-17-20-30(48)24-31(38(52)43-32(25-35(50)51)39(53)45-33(42(56)57)23-26(3)4)44-40(54)36(28(7)10-2)46-41(55)37(27(5)6)47(8)34(49)22-21-29-18-15-14-16-19-29/h14-16,18-19,26-28,31-33,36-37H,9-13,17,20-25H2,1-8H3,(H,43,52)(H,44,54)(H,45,53)(H,46,55)(H,50,51)(H,56,57)/t28-,31?,32-,33-,36-,37-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 802.02 g/mol, XLogP of 4.01, 28 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxoundecanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 502955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).