tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate

C48H62N20O21 — CID 24838727

About tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate

tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate (PubChem CID 24838727) has the molecular formula C48H62N20O21 and a molecular weight of 1255.14 g/mol. Its IUPAC name is tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate.

Molecular Properties

• Compound Name: tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate
• PubChem CID: 24838727
• Molecular Formula: C48H62N20O21
• Molecular Weight: 1255.14 g/mol
• Exact Mass: 1254.44
• IUPAC Name: tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate
• SMILES: CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC1=O.CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC1=O.CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC1=O.CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC1=O.O
• InChI: InChI=1S/4C12H15N5O5.H2O/c4*1-17-9(18)3-7(16-12(17)22)10(19)15-8(11(20)21)2-6-4-13-5-14-6;/h4*4-5,7-8H,2-3H2,1H3,(H,13,14)(H,15,19)(H,16,22)(H,20,21);1H2/t4*7-,8-;/m0000./s1
• InChIKey: QABLAZLNCIZTSO-LMISVTDQSA-N
• XLogP: -6.98
• TPSA: 609.46 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.14
LogP ≤ 5	-6.98
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate?

The IUPAC name of tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate (CID 24838727) is tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate.

What is the SMILES notation for tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate?

The canonical SMILES for tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate is CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC1=O.CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC1=O.CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC1=O.CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC1=O.O.

What is the InChIKey of tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate?

The InChIKey is QABLAZLNCIZTSO-LMISVTDQSA-N. The full InChI is InChI=1S/4C12H15N5O5.H2O/c4*1-17-9(18)3-7(16-12(17)22)10(19)15-8(11(20)21)2-6-4-13-5-14-6;/h4*4-5,7-8H,2-3H2,1H3,(H,13,14)(H,15,19)(H,16,22)(H,20,21);1H2/t4*7-,8-;/m0000./s1.

What are the key properties of tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate?

tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate has a molecular weight of 1255.14 g/mol, XLogP of -6.98, 20 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis((2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoic acid);hydrate is sourced from PubChem (CID 24838727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).