(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

C21H30N6O5 — CID 145454286

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (PubChem CID 145454286) has the molecular formula C21H30N6O5 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 145454286
• Molecular Formula: C21H30N6O5
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.23
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C21H30N6O5/c22-8-4-3-7-16(21(31)32)26-20(30)17(27-19(29)14(23)10-18(24)28)9-12-11-25-15-6-2-1-5-13(12)15/h1-2,5-6,11,14,16-17,25H,3-4,7-10,22-23H2,(H2,24,28)(H,26,30)(H,27,29)(H,31,32)/t14-,16-,17-/m0/s1
• InChIKey: ATHZHGQSAIJHQU-XIRDDKMYSA-N
• XLogP: -0.90
• TPSA: 206.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	-0.90
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)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid (CID 145454286) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

The InChIKey is ATHZHGQSAIJHQU-XIRDDKMYSA-N. The full InChI is InChI=1S/C21H30N6O5/c22-8-4-3-7-16(21(31)32)26-20(30)17(27-19(29)14(23)10-18(24)28)9-12-11-25-15-6-2-1-5-13(12)15/h1-2,5-6,11,14,16-17,25H,3-4,7-10,22-23H2,(H2,24,28)(H,26,30)(H,27,29)(H,31,32)/t14-,16-,17-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid has a molecular weight of 446.51 g/mol, XLogP of -0.90, 13 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)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 145454286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).