6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid

About 6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid

6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid (PubChem CID 165377812) has the molecular formula C33H29FN4O6S and a molecular weight of 628.68 g/mol. Its IUPAC name is 6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name	6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid
PubChem CID	165377812
Molecular Formula	C33H29FN4O6S
Molecular Weight	628.68 g/mol
Exact Mass	628.18
IUPAC Name	6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid
SMILES	CC(=O)c1cn(CC(=O)C2C[C@H](F)C[C@H]2C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2)c2ccc(-c3cnc(C)nc3)cc12
InChI	InChI=1S/C33H29FN4O6S/c1-18(39)29-16-38(30-9-6-20(11-26(29)30)22-14-35-19(2)36-15-22)17-31(40)27-12-23(34)13-28(27)33(41)37-24-7-8-25-21(10-24)4-3-5-32(25)45(42,43)44/h3-11,14-16,23,27-28H,12-13,17H2,1-2H3,(H,37,41)(H,42,43,44)/t23-,27?,28+/m0/s1
InChIKey	UOXIXJCQVDCPSJ-FNPAGISBSA-N
XLogP	5.58
TPSA	148.32 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid?

The IUPAC name of 6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid (CID 165377812) is 6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid.

What is the SMILES notation for 6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid?

The canonical SMILES for 6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid is CC(=O)c1cn(CC(=O)C2C[C@H](F)C[C@H]2C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid?

The InChIKey is UOXIXJCQVDCPSJ-FNPAGISBSA-N. The full InChI is InChI=1S/C33H29FN4O6S/c1-18(39)29-16-38(30-9-6-20(11-26(29)30)22-14-35-19(2)36-15-22)17-31(40)27-12-23(34)13-28(27)33(41)37-24-7-8-25-21(10-24)4-3-5-32(25)45(42,43)44/h3-11,14-16,23,27-28H,12-13,17H2,1-2H3,(H,37,41)(H,42,43,44)/t23-,27?,28+/m0/s1.

What are the key properties of 6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid?

6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid has a molecular weight of 628.68 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R,4S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluorocyclopentanecarbonyl]amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 165377812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).