(4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C30H56N8O10S — CID 175725295

About (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 175725295) has the molecular formula C30H56N8O10S and a molecular weight of 720.89 g/mol. Its IUPAC name is (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 175725295
• Molecular Formula: C30H56N8O10S
• Molecular Weight: 720.89 g/mol
• Exact Mass: 720.38
• IUPAC Name: (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C30H56N8O10S/c1-16(2)14-22(37-25(42)18(33)15-49)29(46)36-21(10-11-23(40)41)27(44)34-19(8-4-6-12-31)26(43)35-20(9-5-7-13-32)28(45)38-24(17(3)39)30(47)48/h16-22,24,39,49H,4-15,31-33H2,1-3H3,(H,34,44)(H,35,43)(H,36,46)(H,37,42)(H,38,45)(H,40,41)(H,47,48)/t17-,18+,19+,20+,21+,22+,24+/m1/s1
• InChIKey: UPMHWKYYIFWNIM-YMVSEFLKSA-N
• XLogP: -2.70
• TPSA: 318.39 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.89
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 175725295) is (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UPMHWKYYIFWNIM-YMVSEFLKSA-N. The full InChI is InChI=1S/C30H56N8O10S/c1-16(2)14-22(37-25(42)18(33)15-49)29(46)36-21(10-11-23(40)41)27(44)34-19(8-4-6-12-31)26(43)35-20(9-5-7-13-32)28(45)38-24(17(3)39)30(47)48/h16-22,24,39,49H,4-15,31-33H2,1-3H3,(H,34,44)(H,35,43)(H,36,46)(H,37,42)(H,38,45)(H,40,41)(H,47,48)/t17-,18+,19+,20+,21+,22+,24+/m1/s1.

What are the key properties of (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 720.89 g/mol, XLogP of -2.70, 26 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175725295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).