(4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C36H61N7O16 — CID 10724233

About (4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 10724233) has the molecular formula C36H61N7O16 and a molecular weight of 847.92 g/mol. Its IUPAC name is (4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10724233
• Molecular Formula: C36H61N7O16
• Molecular Weight: 847.92 g/mol
• Exact Mass: 847.42
• IUPAC Name: (4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)[C@H]1NC(C)=O
• InChI: InChI=1S/C36H61N7O16/c1-8-15-57-36-27(41-22(7)46)29(28(49)25(16-44)59-36)58-20(5)32(52)38-18(3)31(51)42-24(12-13-26(47)48)34(54)43-23(11-9-10-14-37-21(6)45)33(53)39-17(2)30(50)40-19(4)35(55)56/h17-20,23-25,27-29,36,44,49H,8-16H2,1-7H3,(H,37,45)(H,38,52)(H,39,53)(H,40,50)(H,41,46)(H,42,51)(H,43,54)(H,47,48)(H,55,56)/t17-,18+,19-,20-,23+,24-,25-,27-,28-,29-,36+/m1/s1
• InChIKey: RDKAXROWSYQPLI-WKOYNBDLSA-N
• XLogP: -3.49
• TPSA: 346.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.92
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 10724233) is (4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)[C@H]1NC(C)=O.

What is the InChIKey of (4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is RDKAXROWSYQPLI-WKOYNBDLSA-N. The full InChI is InChI=1S/C36H61N7O16/c1-8-15-57-36-27(41-22(7)46)29(28(49)25(16-44)59-36)58-20(5)32(52)38-18(3)31(51)42-24(12-13-26(47)48)34(54)43-23(11-9-10-14-37-21(6)45)33(53)39-17(2)30(50)40-19(4)35(55)56/h17-20,23-25,27-29,36,44,49H,8-16H2,1-7H3,(H,37,45)(H,38,52)(H,39,53)(H,40,50)(H,41,46)(H,42,51)(H,43,54)(H,47,48)(H,55,56)/t17-,18+,19-,20-,23+,24-,25-,27-,28-,29-,36+/m1/s1.

What are the key properties of (4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

(4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 847.92 g/mol, XLogP of -3.49, 26 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10724233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).