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

C27H47F3N4O7S — CID 158774348

IUPAC(2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H46N4O5S.C2HF3O2/c1-24(2)18-12-13-25(24,3)21(16-18)27-22(30)20(15-17-9-5-4-6-10-17)29-35(33,34)28-19(23(31)32)11-7-8-14-26;3-2(4,5)1(6)7/h17-21,28-29H,4-16,26H2,1-3H3,(H,27,30)(H,31,32);(H,6,7)/t18-,19+,20+,21-,25+;/m1./s1
InChIKeyQVLHGWRHXGFXLR-PFGYAUINSA-N
MW628.76 g/mol
LogP3.30
Rot. Bonds13

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

(2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 158774348) has the molecular formula C27H47F3N4O7S and a molecular weight of 628.76 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
PubChem CID158774348
Molecular FormulaC27H47F3N4O7S
Molecular Weight628.76 g/mol
Exact Mass628.31
IUPAC Name(2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C25H46N4O5S.C2HF3O2/c1-24(2)18-12-13-25(24,3)21(16-18)27-22(30)20(15-17-9-5-4-6-10-17)29-35(33,34)28-19(23(31)32)11-7-8-14-26;3-2(4,5)1(6)7/h17-21,28-29H,4-16,26H2,1-3H3,(H,27,30)(H,31,32);(H,6,7)/t18-,19+,20+,21-,25+;/m1./s1
InChIKeyQVLHGWRHXGFXLR-PFGYAUINSA-N
XLogP3.30
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(2S)-6-amino-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]hexanoic acid
CID 122197590
(2S)-6-amino-2-[[(2S)-1-oxo-3-phenyl-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid
CID 59187344
(2S)-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]-3-pyridin-4-ylpropanoic acid
CID 59187366
(2S)-6-amino-2-[[(2S)-1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid
CID 59187359
(2S)-6-amino-2-[[(2S)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]sulfamoylamino]hexanoic acid
CID 134151680
(2S)-6-(1-aminoethylideneamino)-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]hexanoic acid
CID 68549003
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(1R)-2-phenylcyclopropyl]amino]propan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25161350
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid;hydrochloride
CID 122177744
6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 68572008
6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
CID 68544009
6-amino-2-[[3-cyclohexyl-1-[(3-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 174594945
(2S)-2-[[1-[[(2R)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid
CID 68553298

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 158774348) is (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QVLHGWRHXGFXLR-PFGYAUINSA-N. The full InChI is InChI=1S/C25H46N4O5S.C2HF3O2/c1-24(2)18-12-13-25(24,3)21(16-18)27-22(30)20(15-17-9-5-4-6-10-17)29-35(33,34)28-19(23(31)32)11-7-8-14-26;3-2(4,5)1(6)7/h17-21,28-29H,4-16,26H2,1-3H3,(H,27,30)(H,31,32);(H,6,7)/t18-,19+,20+,21-,25+;/m1./s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?
(2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 628.76 g/mol, XLogP of 3.30, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158774348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).