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

C25H30FN7O7S — CID 66672069

IUPAC(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1
InChIInChI=1S/C25H30FN7O7S/c26-20-14-16(2-7-22(20)32-12-8-17(9-13-32)30-25-27-10-1-11-28-25)23(34)29-15-21(24(35)36)31-41(39,40)19-5-3-18(4-6-19)33(37)38/h2-7,14,17,21,31H,1,8-13,15H2,(H,29,34)(H,35,36)(H2,27,28,30)/t21-/m0/s1
InChIKeyRYQNLMVKBISGJJ-NRFANRHFSA-N
MW591.62 g/mol
LogP0.80
Rot. Bonds10

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

(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 66672069) has the molecular formula C25H30FN7O7S and a molecular weight of 591.62 g/mol. Its IUPAC name is (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID66672069
Molecular FormulaC25H30FN7O7S
Molecular Weight591.62 g/mol
Exact Mass591.19
IUPAC Name(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1
InChIInChI=1S/C25H30FN7O7S/c26-20-14-16(2-7-22(20)32-12-8-17(9-13-32)30-25-27-10-1-11-28-25)23(34)29-15-21(24(35)36)31-41(39,40)19-5-3-18(4-6-19)33(37)38/h2-7,14,17,21,31H,1,8-13,15H2,(H,29,34)(H,35,36)(H2,27,28,30)/t21-/m0/s1
InChIKeyRYQNLMVKBISGJJ-NRFANRHFSA-N
XLogP0.80
TPSA195.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.62
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid (CID 66672069) is (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)c(F)c1.
What is the InChIKey of (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is RYQNLMVKBISGJJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30FN7O7S/c26-20-14-16(2-7-22(20)32-12-8-17(9-13-32)30-25-27-10-1-11-28-25)23(34)29-15-21(24(35)36)31-41(39,40)19-5-3-18(4-6-19)33(37)38/h2-7,14,17,21,31H,1,8-13,15H2,(H,29,34)(H,35,36)(H2,27,28,30)/t21-/m0/s1.
What are the key properties of (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
(2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 591.62 g/mol, XLogP of 0.80, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[3-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 66672069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).