[(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate

C32H32FN7O4 — CID 90377228

IUPAC[(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
SMILESCCNC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3N3C[C@@H](N)C[C@H](OC(=O)c4ccccc4)C3)n2)c1
InChIInChI=1S/C32H32FN7O4/c1-2-37-30(41)20-8-9-24(33)23(14-20)26-11-10-25(35)29(38-26)31(42)39-27-16-36-13-12-28(27)40-17-21(34)15-22(18-40)44-32(43)19-6-4-3-5-7-19/h3-14,16,21-22H,2,15,17-18,34-35H2,1H3,(H,37,41)(H,39,42)/t21-,22-/m0/s1
InChIKeyMYZLEGJPPJAQLZ-VXKWHMMOSA-N
MW597.65 g/mol
LogP3.63
Rot. Bonds8

About [(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate

[(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate (PubChem CID 90377228) has the molecular formula C32H32FN7O4 and a molecular weight of 597.65 g/mol. Its IUPAC name is [(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
PubChem CID90377228
Molecular FormulaC32H32FN7O4
Molecular Weight597.65 g/mol
Exact Mass597.25
IUPAC Name[(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
SMILESCCNC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3N3C[C@@H](N)C[C@H](OC(=O)c4ccccc4)C3)n2)c1
InChIInChI=1S/C32H32FN7O4/c1-2-37-30(41)20-8-9-24(33)23(14-20)26-11-10-25(35)29(38-26)31(42)39-27-16-36-13-12-28(27)40-17-21(34)15-22(18-40)44-32(43)19-6-4-3-5-7-19/h3-14,16,21-22H,2,15,17-18,34-35H2,1H3,(H,37,41)(H,39,42)/t21-,22-/m0/s1
InChIKeyMYZLEGJPPJAQLZ-VXKWHMMOSA-N
XLogP3.63
TPSA165.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.65
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The IUPAC name of [(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate (CID 90377228) is [(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate.
What is the SMILES notation for [(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The canonical SMILES for [(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate is CCNC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3N3C[C@@H](N)C[C@H](OC(=O)c4ccccc4)C3)n2)c1.
What is the InChIKey of [(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
The InChIKey is MYZLEGJPPJAQLZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H32FN7O4/c1-2-37-30(41)20-8-9-24(33)23(14-20)26-11-10-25(35)29(38-26)31(42)39-27-16-36-13-12-28(27)40-17-21(34)15-22(18-40)44-32(43)19-6-4-3-5-7-19/h3-14,16,21-22H,2,15,17-18,34-35H2,1H3,(H,37,41)(H,39,42)/t21-,22-/m0/s1.
What are the key properties of [(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?
[(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate has a molecular weight of 597.65 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-amino-1-[3-[[3-amino-6-[5-(ethylcarbamoyl)-2-fluorophenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate is sourced from PubChem (CID 90377228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).