(2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid

C30H54N4O10 — CID 118668639

About (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid

(2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid (PubChem CID 118668639) has the molecular formula C30H54N4O10 and a molecular weight of 630.78 g/mol. Its IUPAC name is (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid
• PubChem CID: 118668639
• Molecular Formula: C30H54N4O10
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.38
• IUPAC Name: (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](COC[C@@H](N)C(=O)OC)C(=O)OC)C(=O)O
• InChI: InChI=1S/C30H54N4O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(35)32-21(2)27(37)34-23(28(38)39)17-18-26(36)33-24(30(41)43-4)20-44-19-22(31)29(40)42-3/h21-24H,5-20,31H2,1-4H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)/t21-,22+,23+,24-/m0/s1
• InChIKey: AOIKZCTVZBQPLO-KEZOAJOQSA-N
• XLogP: 1.72
• TPSA: 212.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid?

The IUPAC name of (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid (CID 118668639) is (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid.

What is the SMILES notation for (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid?

The canonical SMILES for (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid is CCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](COC[C@@H](N)C(=O)OC)C(=O)OC)C(=O)O.

What is the InChIKey of (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid?

The InChIKey is AOIKZCTVZBQPLO-KEZOAJOQSA-N. The full InChI is InChI=1S/C30H54N4O10/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(35)32-21(2)27(37)34-23(28(38)39)17-18-26(36)33-24(30(41)43-4)20-44-19-22(31)29(40)42-3/h21-24H,5-20,31H2,1-4H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)/t21-,22+,23+,24-/m0/s1.

What are the key properties of (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid?

(2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid has a molecular weight of 630.78 g/mol, XLogP of 1.72, 26 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-[[(2S)-2-(tetradecanoylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 118668639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).