(4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid

C17H26N6O7 — CID 146416680

About (4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid

(4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 146416680) has the molecular formula C17H26N6O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is (4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 146416680
• Molecular Formula: C17H26N6O7
• Molecular Weight: 426.43 g/mol
• Exact Mass: 426.19
• IUPAC Name: (4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H](C)O
• InChI: InChI=1S/C17H26N6O7/c1-8(24)14(21-9(2)25)17(30)23-12(5-10-6-19-7-20-10)16(29)22-11(15(18)28)3-4-13(26)27/h6-8,11-12,14,24H,3-5H2,1-2H3,(H2,18,28)(H,19,20)(H,21,25)(H,22,29)(H,23,30)(H,26,27)/t8-,11+,12+,14+/m0/s1
• InChIKey: NMTGOLBNZYEPHC-KIQSINFKSA-N
• XLogP: -2.84
• TPSA: 216.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.43
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid (CID 146416680) is (4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)O)C(N)=O)[C@H](C)O.

What is the InChIKey of (4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is NMTGOLBNZYEPHC-KIQSINFKSA-N. The full InChI is InChI=1S/C17H26N6O7/c1-8(24)14(21-9(2)25)17(30)23-12(5-10-6-19-7-20-10)16(29)22-11(15(18)28)3-4-13(26)27/h6-8,11-12,14,24H,3-5H2,1-2H3,(H2,18,28)(H,19,20)(H,21,25)(H,22,29)(H,23,30)(H,26,27)/t8-,11+,12+,14+/m0/s1.

What are the key properties of (4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid?

(4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 426.43 g/mol, XLogP of -2.84, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2R)-2-[[(2R,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 146416680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).