(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid

C22H36N6O5 — CID 175695977

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid (PubChem CID 175695977) has the molecular formula C22H36N6O5 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid
• PubChem CID: 175695977
• Molecular Formula: C22H36N6O5
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.27
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)O
• InChI: InChI=1S/C22H36N6O5/c23-13-5-4-10-18(21(31)32)28-20(30)17(12-11-15-7-2-1-3-8-15)27-19(29)16(24)9-6-14-26-22(25)33/h1-3,7-8,16-18H,4-6,9-14,23-24H2,(H,27,29)(H,28,30)(H,31,32)(H3,25,26,33)/t16-,17-,18-/m0/s1
• InChIKey: GVAVYEBIUCDGTF-BZSNNMDCSA-N
• XLogP: -0.42
• TPSA: 202.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	-0.42
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]-4-phenylbutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid (CID 175695977) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CCc1ccccc1)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]-4-phenylbutanoyl]amino]hexanoic acid?

The InChIKey is GVAVYEBIUCDGTF-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H36N6O5/c23-13-5-4-10-18(21(31)32)28-20(30)17(12-11-15-7-2-1-3-8-15)27-19(29)16(24)9-6-14-26-22(25)33/h1-3,7-8,16-18H,4-6,9-14,23-24H2,(H,27,29)(H,28,30)(H,31,32)(H3,25,26,33)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid has a molecular weight of 464.57 g/mol, XLogP of -0.42, 16 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]-4-phenylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 175695977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).