[(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium

C29H51N8O5+3 — CID 46398802

About [(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium

[(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium (PubChem CID 46398802) has the molecular formula C29H51N8O5+3 and a molecular weight of 591.78 g/mol. Its IUPAC name is [(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium.

Molecular Properties

• Compound Name: [(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium
• PubChem CID: 46398802
• Molecular Formula: C29H51N8O5+3
• Molecular Weight: 591.78 g/mol
• Exact Mass: 591.40
• IUPAC Name: [(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium
• SMILES: N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O
• InChI: InChI=1S/C29H48N8O5/c30-14-6-3-10-21(33)26(38)37-25(17-19-18-34-22-11-2-1-9-20(19)22)28(40)35-23(12-4-7-15-31)27(39)36-24(29(41)42)13-5-8-16-32/h1-2,9,11,18,21,23-25,34H,3-8,10,12-17,30-33H2,(H,35,40)(H,36,39)(H,37,38)(H,41,42)/p+3/t21-,23-,24-,25-/m0/s1
• InChIKey: OFAHHHAJAIGSMZ-LFBFJMOVSA-Q
• XLogP: -2.19
• TPSA: 249.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium?

The IUPAC name of [(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium (CID 46398802) is [(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium.

What is the SMILES notation for [(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium?

The canonical SMILES for [(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium is N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O.

What is the InChIKey of [(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium?

The InChIKey is OFAHHHAJAIGSMZ-LFBFJMOVSA-Q. The full InChI is InChI=1S/C29H48N8O5/c30-14-6-3-10-21(33)26(38)37-25(17-19-18-34-22-11-2-1-9-20(19)22)28(40)35-23(12-4-7-15-31)27(39)36-24(29(41)42)13-5-8-16-32/h1-2,9,11,18,21,23-25,34H,3-8,10,12-17,30-33H2,(H,35,40)(H,36,39)(H,37,38)(H,41,42)/p+3/t21-,23-,24-,25-/m0/s1.

What are the key properties of [(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium?

[(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium has a molecular weight of 591.78 g/mol, XLogP of -2.19, 21 rotatable bonds, 9 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-amino-6-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(1S)-5-azaniumyl-1-carboxypentyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium is sourced from PubChem (CID 46398802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).