(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

C25H31FN6O5S — CID 52918366

IUPAC(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC[C@H](NC3=NCCCN3)C2)c(F)c1
InChIInChI=1S/C25H31FN6O5S/c26-20-14-17(9-10-22(20)32-13-4-6-18(16-32)30-25-27-11-5-12-28-25)23(33)29-15-21(24(34)35)31-38(36,37)19-7-2-1-3-8-19/h1-3,7-10,14,18,21,31H,4-6,11-13,15-16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t18-,21-/m0/s1
InChIKeyPHQXJFZMAFIMEL-RXVVDRJESA-N
MW546.63 g/mol
LogP0.89
Rot. Bonds9

About (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 52918366) has the molecular formula C25H31FN6O5S and a molecular weight of 546.63 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID52918366
Molecular FormulaC25H31FN6O5S
Molecular Weight546.63 g/mol
Exact Mass546.21
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC[C@H](NC3=NCCCN3)C2)c(F)c1
InChIInChI=1S/C25H31FN6O5S/c26-20-14-17(9-10-22(20)32-13-4-6-18(16-32)30-25-27-11-5-12-28-25)23(33)29-15-21(24(34)35)31-38(36,37)19-7-2-1-3-8-19/h1-3,7-10,14,18,21,31H,4-6,11-13,15-16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t18-,21-/m0/s1
InChIKeyPHQXJFZMAFIMEL-RXVVDRJESA-N
XLogP0.89
TPSA152.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 52918366) is (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC[C@H](NC3=NCCCN3)C2)c(F)c1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is PHQXJFZMAFIMEL-RXVVDRJESA-N. The full InChI is InChI=1S/C25H31FN6O5S/c26-20-14-17(9-10-22(20)32-13-4-6-18(16-32)30-25-27-11-5-12-28-25)23(33)29-15-21(24(34)35)31-38(36,37)19-7-2-1-3-8-19/h1-3,7-10,14,18,21,31H,4-6,11-13,15-16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t18-,21-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 546.63 g/mol, XLogP of 0.89, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3S)-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 52918366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).