(2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid

C28H37FN6O5S — CID 66672201

IUPAC(2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(N2CCC(NC3=NCCN3)CC2)c(F)c1)C(=O)O
InChIInChI=1S/C28H37FN6O5S/c1-28(2,3)20-6-4-5-7-24(20)41(39,40)34-22(26(37)38)17-32-25(36)18-8-9-23(21(29)16-18)35-14-10-19(11-15-35)33-27-30-12-13-31-27/h4-9,16,19,22,34H,10-15,17H2,1-3H3,(H,32,36)(H,37,38)(H2,30,31,33)/t22-/m0/s1
InChIKeyYKQFZHMWPQKOEW-QFIPXVFZSA-N
MW588.71 g/mol
LogP1.80
Rot. Bonds9

About (2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid

(2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid (PubChem CID 66672201) has the molecular formula C28H37FN6O5S and a molecular weight of 588.71 g/mol. Its IUPAC name is (2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid
PubChem CID66672201
Molecular FormulaC28H37FN6O5S
Molecular Weight588.71 g/mol
Exact Mass588.25
IUPAC Name(2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(N2CCC(NC3=NCCN3)CC2)c(F)c1)C(=O)O
InChIInChI=1S/C28H37FN6O5S/c1-28(2,3)20-6-4-5-7-24(20)41(39,40)34-22(26(37)38)17-32-25(36)18-8-9-23(21(29)16-18)35-14-10-19(11-15-35)33-27-30-12-13-31-27/h4-9,16,19,22,34H,10-15,17H2,1-3H3,(H,32,36)(H,37,38)(H2,30,31,33)/t22-/m0/s1
InChIKeyYKQFZHMWPQKOEW-QFIPXVFZSA-N
XLogP1.80
TPSA152.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid (CID 66672201) is (2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid is CC(C)(C)c1ccccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(N2CCC(NC3=NCCN3)CC2)c(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid?
The InChIKey is YKQFZHMWPQKOEW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H37FN6O5S/c1-28(2,3)20-6-4-5-7-24(20)41(39,40)34-22(26(37)38)17-32-25(36)18-8-9-23(21(29)16-18)35-14-10-19(11-15-35)33-27-30-12-13-31-27/h4-9,16,19,22,34H,10-15,17H2,1-3H3,(H,32,36)(H,37,38)(H2,30,31,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid?
(2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid has a molecular weight of 588.71 g/mol, XLogP of 1.80, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-tert-butylphenyl)sulfonylamino]-3-[[4-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-3-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 66672201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).