4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid

C30H46F3N5O7S — CID 68552201

IUPAC4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)N(C(CCc1ccc(N)nc1)C(=O)O)S(N)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C28H45N5O5S.C2HF3O2/c1-27(2)20-13-14-28(27,3)23(16-20)32-25(34)22(15-18-7-5-4-6-8-18)33(39(30,37)38)21(26(35)36)11-9-19-10-12-24(29)31-17-19;3-2(4,5)1(6)7/h10,12,17-18,20-23H,4-9,11,13-16H2,1-3H3,(H2,29,31)(H,32,34)(H,35,36)(H2,30,37,38);(H,6,7)/t20-,21?,22+,23+,28+;/m1./s1
InChIKeyUXQXFHWOHGYRFY-IUNJGAGMSA-N
MW677.79 g/mol
LogP3.86
Rot. Bonds11

About 4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid

4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68552201) has the molecular formula C30H46F3N5O7S and a molecular weight of 677.79 g/mol. Its IUPAC name is 4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID68552201
Molecular FormulaC30H46F3N5O7S
Molecular Weight677.79 g/mol
Exact Mass677.31
IUPAC Name4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)N(C(CCc1ccc(N)nc1)C(=O)O)S(N)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C28H45N5O5S.C2HF3O2/c1-27(2)20-13-14-28(27,3)23(16-20)32-25(34)22(15-18-7-5-4-6-8-18)33(39(30,37)38)21(26(35)36)11-9-19-10-12-24(29)31-17-19;3-2(4,5)1(6)7/h10,12,17-18,20-23H,4-9,11,13-16H2,1-3H3,(H2,29,31)(H,32,34)(H,35,36)(H2,30,37,38);(H,6,7)/t20-,21?,22+,23+,28+;/m1./s1
InChIKeyUXQXFHWOHGYRFY-IUNJGAGMSA-N
XLogP3.86
TPSA206.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.79
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid (CID 68552201) is 4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)N(C(CCc1ccc(N)nc1)C(=O)O)S(N)(=O)=O)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UXQXFHWOHGYRFY-IUNJGAGMSA-N. The full InChI is InChI=1S/C28H45N5O5S.C2HF3O2/c1-27(2)20-13-14-28(27,3)23(16-20)32-25(34)22(15-18-7-5-4-6-8-18)33(39(30,37)38)21(26(35)36)11-9-19-10-12-24(29)31-17-19;3-2(4,5)1(6)7/h10,12,17-18,20-23H,4-9,11,13-16H2,1-3H3,(H2,29,31)(H,32,34)(H,35,36)(H2,30,37,38);(H,6,7)/t20-,21?,22+,23+,28+;/m1./s1.
What are the key properties of 4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid?
4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 677.79 g/mol, XLogP of 3.86, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-3-pyridinyl)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68552201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).