[(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium

C18H34N5O6+ — CID 121232380

About [(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium

[(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium (PubChem CID 121232380) has the molecular formula C18H34N5O6+ and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium
• PubChem CID: 121232380
• Molecular Formula: C18H34N5O6+
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.25
• IUPAC Name: [(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium
• SMILES: CC(C)C[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(N)=O
• InChI: InChI=1S/C18H33N5O6/c1-11(2)9-12(19)18(29)22-10-15(25)23-13(17(20)28)5-3-4-8-21-14(24)6-7-16(26)27/h11-13H,3-10,19H2,1-2H3,(H2,20,28)(H,21,24)(H,22,29)(H,23,25)(H,26,27)/p+1/t12-,13-/m0/s1
• InChIKey: MMDZLBSXZKLYKP-STQMWFEESA-O
• XLogP: -2.12
• TPSA: 195.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	6
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 [(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium?

The IUPAC name of [(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium (CID 121232380) is [(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium.

What is the SMILES notation for [(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium?

The canonical SMILES for [(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium is CC(C)C[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O)C(N)=O.

What is the InChIKey of [(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium?

The InChIKey is MMDZLBSXZKLYKP-STQMWFEESA-O. The full InChI is InChI=1S/C18H33N5O6/c1-11(2)9-12(19)18(29)22-10-15(25)23-13(17(20)28)5-3-4-8-21-14(24)6-7-16(26)27/h11-13H,3-10,19H2,1-2H3,(H2,20,28)(H,21,24)(H,22,29)(H,23,25)(H,26,27)/p+1/t12-,13-/m0/s1.

What are the key properties of [(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium?

[(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium has a molecular weight of 416.50 g/mol, XLogP of -2.12, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[2-[[(2S)-1-amino-6-(3-carboxypropanoylamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]azanium is sourced from PubChem (CID 121232380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).