3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid

C33H54N6O10 — CID 163518740

About 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid

3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid (PubChem CID 163518740) has the molecular formula C33H54N6O10 and a molecular weight of 694.83 g/mol. Its IUPAC name is 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid
• PubChem CID: 163518740
• Molecular Formula: C33H54N6O10
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.39
• IUPAC Name: 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(O)C(O)O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C33H54N6O10/c1-17(2)13-24(38-29(43)25(18(3)4)39-27(41)22(34)16-35-31(45)33(48)49)28(42)37-23(14-19-9-6-5-7-10-19)26(40)30(44)36-21-12-8-11-20(15-21)32(46)47/h8,11-12,15,17-19,22-26,31,33,35,40,45,48-49H,5-7,9-10,13-14,16,34H2,1-4H3,(H,36,44)(H,37,42)(H,38,43)(H,39,41)(H,46,47)/t22-,23-,24-,25-,26+,31?/m0/s1
• InChIKey: DIZCKOVOUYPGBY-YAIXGXPFSA-N
• XLogP: -0.64
• TPSA: 272.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid?

The IUPAC name of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid (CID 163518740) is 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid.

What is the SMILES notation for 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid?

The canonical SMILES for 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(O)C(O)O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid?

The InChIKey is DIZCKOVOUYPGBY-YAIXGXPFSA-N. The full InChI is InChI=1S/C33H54N6O10/c1-17(2)13-24(38-29(43)25(18(3)4)39-27(41)22(34)16-35-31(45)33(48)49)28(42)37-23(14-19-9-6-5-7-10-19)26(40)30(44)36-21-12-8-11-20(15-21)32(46)47/h8,11-12,15,17-19,22-26,31,33,35,40,45,48-49H,5-7,9-10,13-14,16,34H2,1-4H3,(H,36,44)(H,37,42)(H,38,43)(H,39,41)(H,46,47)/t22-,23-,24-,25-,26+,31?/m0/s1.

What are the key properties of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid?

3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid has a molecular weight of 694.83 g/mol, XLogP of -0.64, 19 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid is sourced from PubChem (CID 163518740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).