(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

C28H44ClN7O7 — CID 10627746

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 10627746) has the molecular formula C28H44ClN7O7 and a molecular weight of 626.16 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 10627746
• Molecular Formula: C28H44ClN7O7
• Molecular Weight: 626.16 g/mol
• Exact Mass: 625.30
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCl)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C28H44ClN7O7/c1-17(2)12-21(26(40)35-20(28(42)43)10-6-7-11-30)36-27(41)22(13-18-8-4-3-5-9-18)34-24(38)16-32-23(37)15-33-25(39)19(31)14-29/h3-5,8-9,17,19-22H,6-7,10-16,30-31H2,1-2H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,36,41)(H,42,43)/t19-,20-,21-,22-/m0/s1
• InChIKey: OJQOOBSQLYAMSO-CMOCDZPBSA-N
• XLogP: -1.26
• TPSA: 234.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.16
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (CID 10627746) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCl)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The InChIKey is OJQOOBSQLYAMSO-CMOCDZPBSA-N. The full InChI is InChI=1S/C28H44ClN7O7/c1-17(2)12-21(26(40)35-20(28(42)43)10-6-7-11-30)36-27(41)22(13-18-8-4-3-5-9-18)34-24(38)16-32-23(37)15-33-25(39)19(31)14-29/h3-5,8-9,17,19-22H,6-7,10-16,30-31H2,1-2H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,36,41)(H,42,43)/t19-,20-,21-,22-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid has a molecular weight of 626.16 g/mol, XLogP of -1.26, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2R)-2-amino-3-chloropropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 10627746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).