(2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

C25H31ClN4O7 — CID 155989679

About (2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 155989679) has the molecular formula C25H31ClN4O7 and a molecular weight of 535.00 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 155989679
• Molecular Formula: C25H31ClN4O7
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.19
• IUPAC Name: (2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1cc(Cl)ccc1OCCNCc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H31ClN4O7/c1-15(31)22(25(35)36)30-24(34)19(8-10-21(27)32)29-23(33)18-13-17(26)7-9-20(18)37-12-11-28-14-16-5-3-2-4-6-16/h2-7,9,13,15,19,22,28,31H,8,10-12,14H2,1H3,(H2,27,32)(H,29,33)(H,30,34)(H,35,36)/t15-,19+,22+/m1/s1
• InChIKey: UYGGUFVDADNZCW-MPHOGZCYSA-N
• XLogP: 0.82
• TPSA: 180.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (CID 155989679) is (2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1cc(Cl)ccc1OCCNCc1ccccc1)C(=O)O.

What is the InChIKey of (2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is UYGGUFVDADNZCW-MPHOGZCYSA-N. The full InChI is InChI=1S/C25H31ClN4O7/c1-15(31)22(25(35)36)30-24(34)19(8-10-21(27)32)29-23(33)18-13-17(26)7-9-20(18)37-12-11-28-14-16-5-3-2-4-6-16/h2-7,9,13,15,19,22,28,31H,8,10-12,14H2,1H3,(H2,27,32)(H,29,33)(H,30,34)(H,35,36)/t15-,19+,22+/m1/s1.

What are the key properties of (2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 535.00 g/mol, XLogP of 0.82, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-5-amino-2-[[2-[2-(benzylamino)ethoxy]-5-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 155989679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).