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

C25H32FN7O5S — CID 66672195

IUPAC(2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESNc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(N3CCC(NC4=NCCCN4)CC3)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C25H32FN7O5S/c26-20-14-16(2-7-22(20)33-12-8-18(9-13-33)31-25-28-10-1-11-29-25)23(34)30-15-21(24(35)36)32-39(37,38)19-5-3-17(27)4-6-19/h2-7,14,18,21,32H,1,8-13,15,27H2,(H,30,34)(H,35,36)(H2,28,29,31)/t21-/m0/s1
InChIKeyXGGPAPWKIGOCEK-NRFANRHFSA-N
MW561.64 g/mol
LogP0.48
Rot. Bonds9

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

(2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 66672195) has the molecular formula C25H32FN7O5S and a molecular weight of 561.64 g/mol. Its IUPAC name is (2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID66672195
Molecular FormulaC25H32FN7O5S
Molecular Weight561.64 g/mol
Exact Mass561.22
IUPAC Name(2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESNc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(N3CCC(NC4=NCCCN4)CC3)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C25H32FN7O5S/c26-20-14-16(2-7-22(20)33-12-8-18(9-13-33)31-25-28-10-1-11-29-25)23(34)30-15-21(24(35)36)32-39(37,38)19-5-3-17(27)4-6-19/h2-7,14,18,21,32H,1,8-13,15,27H2,(H,30,34)(H,35,36)(H2,28,29,31)/t21-/m0/s1
InChIKeyXGGPAPWKIGOCEK-NRFANRHFSA-N
XLogP0.48
TPSA178.25 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 50.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 66672195) is (2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is Nc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(N3CCC(NC4=NCCCN4)CC3)c(F)c2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is XGGPAPWKIGOCEK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32FN7O5S/c26-20-14-16(2-7-22(20)33-12-8-18(9-13-33)31-25-28-10-1-11-29-25)23(34)30-15-21(24(35)36)32-39(37,38)19-5-3-17(27)4-6-19/h2-7,14,18,21,32H,1,8-13,15,27H2,(H,30,34)(H,35,36)(H2,28,29,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
(2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 561.64 g/mol, XLogP of 0.48, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-aminophenyl)sulfonylamino]-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 66672195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).