(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

C15H22N6O7 — CID 145455782

About (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 145455782) has the molecular formula C15H22N6O7 and a molecular weight of 398.38 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 145455782
• Molecular Formula: C15H22N6O7
• Molecular Weight: 398.38 g/mol
• Exact Mass: 398.15
• IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C15H22N6O7/c16-8(3-7-5-18-6-19-7)13(25)21-10(4-12(23)24)14(26)20-9(15(27)28)1-2-11(17)22/h5-6,8-10H,1-4,16H2,(H2,17,22)(H,18,19)(H,20,26)(H,21,25)(H,23,24)(H,27,28)/t8-,9-,10-/m0/s1
• InChIKey: AAXMRLWFJFDYQO-GUBZILKMSA-N
• XLogP: -2.93
• TPSA: 230.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.38
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid (CID 145455782) is (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is AAXMRLWFJFDYQO-GUBZILKMSA-N. The full InChI is InChI=1S/C15H22N6O7/c16-8(3-7-5-18-6-19-7)13(25)21-10(4-12(23)24)14(26)20-9(15(27)28)1-2-11(17)22/h5-6,8-10H,1-4,16H2,(H2,17,22)(H,18,19)(H,20,26)(H,21,25)(H,23,24)(H,27,28)/t8-,9-,10-/m0/s1.

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

(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 398.38 g/mol, XLogP of -2.93, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145455782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).