(4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid

C41H66N10O13 — CID 11400339

About (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid (PubChem CID 11400339) has the molecular formula C41H66N10O13 and a molecular weight of 907.04 g/mol. Its IUPAC name is (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
• PubChem CID: 11400339
• Molecular Formula: C41H66N10O13
• Molecular Weight: 907.04 g/mol
• Exact Mass: 906.48
• IUPAC Name: (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C41H66N10O13/c1-22(2)17-29(50-40(62)30(49-36(58)26(43)21-52)18-25-11-7-6-8-12-25)39(61)48-27(13-9-10-16-42)37(59)46-24(5)35(57)45-19-31(53)44-20-32(54)47-28(14-15-33(55)56)38(60)51-34(23(3)4)41(63)64/h6-8,11-12,22-24,26-30,34,52H,9-10,13-21,42-43H2,1-5H3,(H,44,53)(H,45,57)(H,46,59)(H,47,54)(H,48,61)(H,49,58)(H,50,62)(H,51,60)(H,55,56)(H,63,64)/t24-,26-,27-,28-,29-,30-,34-/m0/s1
• InChIKey: QDAZPUOMBXKCCD-ZSOIMIOSSA-N
• XLogP: -3.51
• TPSA: 379.67 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.04
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid (CID 11400339) is (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid?

The InChIKey is QDAZPUOMBXKCCD-ZSOIMIOSSA-N. The full InChI is InChI=1S/C41H66N10O13/c1-22(2)17-29(50-40(62)30(49-36(58)26(43)21-52)18-25-11-7-6-8-12-25)39(61)48-27(13-9-10-16-42)37(59)46-24(5)35(57)45-19-31(53)44-20-32(54)47-28(14-15-33(55)56)38(60)51-34(23(3)4)41(63)64/h6-8,11-12,22-24,26-30,34,52H,9-10,13-21,42-43H2,1-5H3,(H,44,53)(H,45,57)(H,46,59)(H,47,54)(H,48,61)(H,49,58)(H,50,62)(H,51,60)(H,55,56)(H,63,64)/t24-,26-,27-,28-,29-,30-,34-/m0/s1.

What are the key properties of (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid has a molecular weight of 907.04 g/mol, XLogP of -3.51, 30 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11400339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).