(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid

C20H30N8O4 — CID 175812025

About (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid

(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid (PubChem CID 175812025) has the molecular formula C20H30N8O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
• PubChem CID: 175812025
• Molecular Formula: C20H30N8O4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.24
• IUPAC Name: (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
• SMILES: NC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H30N8O4/c21-9-16(19(31)32)28-18(30)15(8-11-10-26-14-6-2-1-4-12(11)14)27-17(29)13(22)5-3-7-25-20(23)24/h1-2,4,6,10,13,15-16,26H,3,5,7-9,21-22H2,(H,27,29)(H,28,30)(H,31,32)(H4,23,24,25)/t13-,15-,16-/m0/s1
• InChIKey: ZJWQRNUMUPPBFK-BPUTZDHNSA-N
• XLogP: -1.90
• TPSA: 227.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid (CID 175812025) is (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid is NC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid?

The InChIKey is ZJWQRNUMUPPBFK-BPUTZDHNSA-N. The full InChI is InChI=1S/C20H30N8O4/c21-9-16(19(31)32)28-18(30)15(8-11-10-26-14-6-2-1-4-12(11)14)27-17(29)13(22)5-3-7-25-20(23)24/h1-2,4,6,10,13,15-16,26H,3,5,7-9,21-22H2,(H,27,29)(H,28,30)(H,31,32)(H4,23,24,25)/t13-,15-,16-/m0/s1.

What are the key properties of (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid?

(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid has a molecular weight of 446.51 g/mol, XLogP of -1.90, 12 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 175812025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).