(2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride

C32H44ClF3N4O6S — CID 67225156

IUPAC(2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N[C@](C[C@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1)(C(=O)O)C(C)C.Cl
InChIInChI=1S/C32H43F3N4O6S.ClH/c1-19(2)27(36)29(41)38-31(20(3)4,30(42)43)18-26(21-8-6-5-7-9-21)37-28(40)22-10-14-24(15-11-22)39-46(44,45)25-16-12-23(13-17-25)32(33,34)35;/h5-9,12-13,16-17,19-20,22,24,26-27,39H,10-11,14-15,18,36H2,1-4H3,(H,37,40)(H,38,41)(H,42,43);1H/t22?,24?,26-,27-,31-;/m0./s1
InChIKeySDVCZWQBXHGMKO-YTZHQZEESA-N
MW705.24 g/mol
LogP4.79
Rot. Bonds13

About (2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride

(2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride (PubChem CID 67225156) has the molecular formula C32H44ClF3N4O6S and a molecular weight of 705.24 g/mol. Its IUPAC name is (2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride
PubChem CID67225156
Molecular FormulaC32H44ClF3N4O6S
Molecular Weight705.24 g/mol
Exact Mass704.26
IUPAC Name(2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N[C@](C[C@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1)(C(=O)O)C(C)C.Cl
InChIInChI=1S/C32H43F3N4O6S.ClH/c1-19(2)27(36)29(41)38-31(20(3)4,30(42)43)18-26(21-8-6-5-7-9-21)37-28(40)22-10-14-24(15-11-22)39-46(44,45)25-16-12-23(13-17-25)32(33,34)35;/h5-9,12-13,16-17,19-20,22,24,26-27,39H,10-11,14-15,18,36H2,1-4H3,(H,37,40)(H,38,41)(H,42,43);1H/t22?,24?,26-,27-,31-;/m0./s1
InChIKeySDVCZWQBXHGMKO-YTZHQZEESA-N
XLogP4.79
TPSA167.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.24
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride?
The IUPAC name of (2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride (CID 67225156) is (2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride.
What is the SMILES notation for (2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride?
The canonical SMILES for (2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride is CC(C)[C@H](N)C(=O)N[C@](C[C@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1)(C(=O)O)C(C)C.Cl.
What is the InChIKey of (2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride?
The InChIKey is SDVCZWQBXHGMKO-YTZHQZEESA-N. The full InChI is InChI=1S/C32H43F3N4O6S.ClH/c1-19(2)27(36)29(41)38-31(20(3)4,30(42)43)18-26(21-8-6-5-7-9-21)37-28(40)22-10-14-24(15-11-22)39-46(44,45)25-16-12-23(13-17-25)32(33,34)35;/h5-9,12-13,16-17,19-20,22,24,26-27,39H,10-11,14-15,18,36H2,1-4H3,(H,37,40)(H,38,41)(H,42,43);1H/t22?,24?,26-,27-,31-;/m0./s1.
What are the key properties of (2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride?
(2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride has a molecular weight of 705.24 g/mol, XLogP of 4.79, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenyl-2-propan-2-yl-4-[[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]amino]butanoic acid;hydrochloride is sourced from PubChem (CID 67225156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).