(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

C18H34N6O7 — CID 175735286

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 175735286) has the molecular formula C18H34N6O7 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 175735286
• Molecular Formula: C18H34N6O7
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.25
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C18H34N6O7/c1-9(2)14(18(30)31)24-16(28)11(5-3-4-6-19)22-17(29)12(8-25)23-15(27)10(20)7-13(21)26/h9-12,14,25H,3-8,19-20H2,1-2H3,(H2,21,26)(H,22,29)(H,23,27)(H,24,28)(H,30,31)/t10-,11-,12-,14-/m0/s1
• InChIKey: QQPHPRXFABENFB-MNXVOIDGSA-N
• XLogP: -3.49
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid (CID 175735286) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

The InChIKey is QQPHPRXFABENFB-MNXVOIDGSA-N. The full InChI is InChI=1S/C18H34N6O7/c1-9(2)14(18(30)31)24-16(28)11(5-3-4-6-19)22-17(29)12(8-25)23-15(27)10(20)7-13(21)26/h9-12,14,25H,3-8,19-20H2,1-2H3,(H2,21,26)(H,22,29)(H,23,27)(H,24,28)(H,30,31)/t10-,11-,12-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 446.51 g/mol, XLogP of -3.49, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 175735286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).