(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

C17H33N5O5 — CID 145455139

About (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 145455139) has the molecular formula C17H33N5O5 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 145455139
• Molecular Formula: C17H33N5O5
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.25
• IUPAC Name: (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C17H33N5O5/c1-3-10(2)14(17(26)27)22-16(25)12(6-4-5-9-18)21-15(24)11(19)7-8-13(20)23/h10-12,14H,3-9,18-19H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t10-,11-,12-,14-/m0/s1
• InChIKey: LURQDGKYBFWWJA-MNXVOIDGSA-N
• XLogP: -1.19
• TPSA: 190.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (CID 145455139) is (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The InChIKey is LURQDGKYBFWWJA-MNXVOIDGSA-N. The full InChI is InChI=1S/C17H33N5O5/c1-3-10(2)14(17(26)27)22-16(25)12(6-4-5-9-18)21-15(24)11(19)7-8-13(20)23/h10-12,14H,3-9,18-19H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)/t10-,11-,12-,14-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 387.48 g/mol, XLogP of -1.19, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 145455139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).