[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium

C29H40FN5O3+2 — CID 154618109

About [(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium

[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium (PubChem CID 154618109) has the molecular formula C29H40FN5O3+2 and a molecular weight of 525.67 g/mol. Its IUPAC name is [(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium
• PubChem CID: 154618109
• Molecular Formula: C29H40FN5O3+2
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.31
• IUPAC Name: [(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium
• SMILES: CCC(=O)N[C@@H](C(=O)N1CC[NH+](C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H]([NH3+])[C@@H]2CCc3ccccc32)c(F)c1
• InChI: InChI=1S/C29H38FN5O3/c1-4-25(36)33-27(29(38)35-15-13-34(3)14-16-35)18(2)20-10-12-24(23(30)17-20)32-28(37)26(31)22-11-9-19-7-5-6-8-21(19)22/h5-8,10,12,17-18,22,26-27H,4,9,11,13-16,31H2,1-3H3,(H,32,37)(H,33,36)/p+2/t18-,22+,26-,27+/m0/s1
• InChIKey: MICCQJCZAFPLIW-ICTPLHBVSA-P
• XLogP: 0.46
• TPSA: 110.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium?

The IUPAC name of [(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium (CID 154618109) is [(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium.

What is the SMILES notation for [(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium?

The canonical SMILES for [(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium is CCC(=O)N[C@@H](C(=O)N1CC[NH+](C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H]([NH3+])[C@@H]2CCc3ccccc32)c(F)c1.

What is the InChIKey of [(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium?

The InChIKey is MICCQJCZAFPLIW-ICTPLHBVSA-P. The full InChI is InChI=1S/C29H38FN5O3/c1-4-25(36)33-27(29(38)35-15-13-34(3)14-16-35)18(2)20-10-12-24(23(30)17-20)32-28(37)26(31)22-11-9-19-7-5-6-8-21(19)22/h5-8,10,12,17-18,22,26-27H,4,9,11,13-16,31H2,1-3H3,(H,32,37)(H,33,36)/p+2/t18-,22+,26-,27+/m0/s1.

What are the key properties of [(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium?

[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium has a molecular weight of 525.67 g/mol, XLogP of 0.46, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]azanium is sourced from PubChem (CID 154618109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).