(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C21H34N6O5 — CID 175696016

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 175696016) has the molecular formula C21H34N6O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 175696016
• Molecular Formula: C21H34N6O5
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.26
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)O
• InChI: InChI=1S/C21H34N6O5/c22-11-5-4-10-16(20(30)31)26-19(29)17(13-14-7-2-1-3-8-14)27-18(28)15(23)9-6-12-25-21(24)32/h1-3,7-8,15-17H,4-6,9-13,22-23H2,(H,26,29)(H,27,28)(H,30,31)(H3,24,25,32)/t15-,16-,17-/m0/s1
• InChIKey: QIQLQOIFWJWBBM-ULQDDVLXSA-N
• XLogP: -0.81
• TPSA: 202.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 175696016) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is QIQLQOIFWJWBBM-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H34N6O5/c22-11-5-4-10-16(20(30)31)26-19(29)17(13-14-7-2-1-3-8-14)27-18(28)15(23)9-6-12-25-21(24)32/h1-3,7-8,15-17H,4-6,9-13,22-23H2,(H,26,29)(H,27,28)(H,30,31)(H3,24,25,32)/t15-,16-,17-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 450.54 g/mol, XLogP of -0.81, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 175696016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).