2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide

C44H74N12O12 — CID 143986844

About 2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide

2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide (PubChem CID 143986844) has the molecular formula C44H74N12O12 and a molecular weight of 963.15 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide.

Molecular Properties

• Compound Name: 2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide
• PubChem CID: 143986844
• Molecular Formula: C44H74N12O12
• Molecular Weight: 963.15 g/mol
• Exact Mass: 962.55
• IUPAC Name: 2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide
• SMILES: CC(C)CCC(=O)NC(Cc1cnc[nH]1)C(N)=O.CCC(C)C(NC(=O)CCc1ccc(O)cc1)C(N)=O.C[C@@H](O)C(NC(=O)CCO)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(N)=O)C(N)=O
• InChI: InChI=1S/C17H32N6O7.C15H22N2O3.C12H20N4O2/c1-9(25)14(23-13(27)5-7-24)17(30)21-10(4-2-3-6-18)16(29)22-11(15(20)28)8-12(19)26;1-3-10(2)14(15(16)20)17-13(19)9-6-11-4-7-12(18)8-5-11;1-8(2)3-4-11(17)16-10(12(13)18)5-9-6-14-7-15-9/h9-11,14,24-25H,2-8,18H2,1H3,(H2,19,26)(H2,20,28)(H,21,30)(H,22,29)(H,23,27);4-5,7-8,10,14,18H,3,6,9H2,1-2H3,(H2,16,20)(H,17,19);6-8,10H,3-5H2,1-2H3,(H2,13,18)(H,14,15)(H,16,17)/t9-,10+,11?,14?;;/m1../s1
• InChIKey: RIRDZROULUGZEI-CRNATNAESA-N
• XLogP: -2.61
• TPSA: 433.25 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.15
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	14
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 2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide?

The IUPAC name of 2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide (CID 143986844) is 2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide.

What is the SMILES notation for 2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide?

The canonical SMILES for 2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide is CC(C)CCC(=O)NC(Cc1cnc[nH]1)C(N)=O.CCC(C)C(NC(=O)CCc1ccc(O)cc1)C(N)=O.C[C@@H](O)C(NC(=O)CCO)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(N)=O)C(N)=O.

What is the InChIKey of 2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide?

The InChIKey is RIRDZROULUGZEI-CRNATNAESA-N. The full InChI is InChI=1S/C17H32N6O7.C15H22N2O3.C12H20N4O2/c1-9(25)14(23-13(27)5-7-24)17(30)21-10(4-2-3-6-18)16(29)22-11(15(20)28)8-12(19)26;1-3-10(2)14(15(16)20)17-13(19)9-6-11-4-7-12(18)8-5-11;1-8(2)3-4-11(17)16-10(12(13)18)5-9-6-14-7-15-9/h9-11,14,24-25H,2-8,18H2,1H3,(H2,19,26)(H2,20,28)(H,21,30)(H,22,29)(H,23,27);4-5,7-8,10,14,18H,3,6,9H2,1-2H3,(H2,16,20)(H,17,19);6-8,10H,3-5H2,1-2H3,(H2,13,18)(H,14,15)(H,16,17)/t9-,10+,11?,14?;;/m1../s1.

What are the key properties of 2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide?

2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide has a molecular weight of 963.15 g/mol, XLogP of -2.61, 29 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-6-amino-2-[[(3R)-3-hydroxy-2-(3-hydroxypropanoylamino)butanoyl]amino]hexanoyl]amino]butanediamide;N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide;2-[3-(4-hydroxyphenyl)propanoylamino]-3-methylpentanamide is sourced from PubChem (CID 143986844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).