(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid

C27H42ClN7O7 — CID 59710612

About (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 59710612) has the molecular formula C27H42ClN7O7 and a molecular weight of 612.13 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 59710612
• Molecular Formula: C27H42ClN7O7
• Molecular Weight: 612.13 g/mol
• Exact Mass: 611.28
• IUPAC Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCl)C(=O)O
• InChI: InChI=1S/C27H42ClN7O7/c28-15-22(36)33-19(10-4-6-12-29)25(39)31-17-24(38)35-21(14-18-8-2-1-3-9-18)26(40)32-16-23(37)34-20(27(41)42)11-5-7-13-30/h1-3,8-9,19-21H,4-7,10-17,29-30H2,(H,31,39)(H,32,40)(H,33,36)(H,34,37)(H,35,38)(H,41,42)/t19-,20-,21-/m0/s1
• InChIKey: MACJIHCRFGGAHR-ACRUOGEOSA-N
• XLogP: -1.50
• TPSA: 234.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.13
LogP ≤ 5	-1.50
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-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid (CID 59710612) is (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCl)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is MACJIHCRFGGAHR-ACRUOGEOSA-N. The full InChI is InChI=1S/C27H42ClN7O7/c28-15-22(36)33-19(10-4-6-12-29)25(39)31-17-24(38)35-21(14-18-8-2-1-3-9-18)26(40)32-16-23(37)34-20(27(41)42)11-5-7-13-30/h1-3,8-9,19-21H,4-7,10-17,29-30H2,(H,31,39)(H,32,40)(H,33,36)(H,34,37)(H,35,38)(H,41,42)/t19-,20-,21-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid?

(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 612.13 g/mol, XLogP of -1.50, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 59710612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).