(2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C18H26N6O3 — CID 175889244

About (2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 175889244) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 175889244
• Molecular Formula: C18H26N6O3
• Molecular Weight: 374.45 g/mol
• Exact Mass: 374.21
• IUPAC Name: (2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NC(N)=NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C18H26N6O3/c19-13(6-3-4-8-22-18(20)21)16(25)24-15(17(26)27)9-11-10-23-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,23H,3-4,6,8-9,19H2,(H,24,25)(H,26,27)(H4,20,21,22)/t13-,15-/m0/s1
• InChIKey: ZCQIGHHQSFCUME-ZFWWWQNUSA-N
• XLogP: 0.05
• TPSA: 172.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.45
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

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)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 175889244) is (2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(N)=NCCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is ZCQIGHHQSFCUME-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H26N6O3/c19-13(6-3-4-8-22-18(20)21)16(25)24-15(17(26)27)9-11-10-23-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,23H,3-4,6,8-9,19H2,(H,24,25)(H,26,27)(H4,20,21,22)/t13-,15-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 374.45 g/mol, XLogP of 0.05, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 175889244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).