calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate)

C50H60CaCl2N8O14 — CID 141246937

About calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate)

calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate) (PubChem CID 141246937) has the molecular formula C50H60CaCl2N8O14 and a molecular weight of 1108.06 g/mol. Its IUPAC name is calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate).

Molecular Properties

• Compound Name: calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate)
• PubChem CID: 141246937
• Molecular Formula: C50H60CaCl2N8O14
• Molecular Weight: 1108.06 g/mol
• Exact Mass: 1106.32
• IUPAC Name: calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate)
• SMILES: CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)C[C@@H](O)CC(=O)[O-])n1)N1CC(Oc2ccccc2Cl)=CC1=O.CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)C[C@@H](O)CC(=O)[O-])n1)N1CC(Oc2ccccc2Cl)=CC1=O.[Ca+2]
• InChI: InChI=1S/2C25H31ClN4O7.Ca/c2*1-15(2)9-20(30-14-18(12-23(30)33)37-21-6-4-3-5-19(21)26)25(36)27-22-7-8-29(28-22)13-17(32)10-16(31)11-24(34)35;/h2*3-8,12,15-17,20,31-32H,9-11,13-14H2,1-2H3,(H,34,35)(H,27,28,36);/q;;+2/p-2/t2*16-,17+,20+;/m11./s1
• InChIKey: YOYATYXAHLKWAV-JKGLTBBLSA-L
• XLogP: 1.51
• TPSA: 314.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.06
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate)?

The IUPAC name of calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate) (CID 141246937) is calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate).

What is the SMILES notation for calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate)?

The canonical SMILES for calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate) is CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)C[C@@H](O)CC(=O)[O-])n1)N1CC(Oc2ccccc2Cl)=CC1=O.CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)C[C@@H](O)CC(=O)[O-])n1)N1CC(Oc2ccccc2Cl)=CC1=O.[Ca+2].

What is the InChIKey of calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate)?

The InChIKey is YOYATYXAHLKWAV-JKGLTBBLSA-L. The full InChI is InChI=1S/2C25H31ClN4O7.Ca/c2*1-15(2)9-20(30-14-18(12-23(30)33)37-21-6-4-3-5-19(21)26)25(36)27-22-7-8-29(28-22)13-17(32)10-16(31)11-24(34)35;/h2*3-8,12,15-17,20,31-32H,9-11,13-14H2,1-2H3,(H,34,35)(H,27,28,36);/q;;+2/p-2/t2*16-,17+,20+;/m11./s1.

What are the key properties of calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate)?

calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate) has a molecular weight of 1108.06 g/mol, XLogP of 1.51, 26 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis((3R,5S)-6-[3-[[(2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoyl]amino]pyrazol-1-yl]-3,5-dihydroxyhexanoate) is sourced from PubChem (CID 141246937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).