3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine)

C33H58N4O5S — CID 163409017

IUPAC3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine)
SMILESC1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.[2H]C([2H])([2H])C(=O)N[C@@H](CSCC(C#N)C(=O)O)C(=O)O
InChIInChI=1S/2C12H23N.C9H12N2O5S/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(12)11-7(9(15)16)4-17-3-6(2-10)8(13)14/h2*11-13H,1-10H2;6-7H,3-4H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t;;6?,7-/m..0/s1/i;;1D3
InChIKeyCOOCJSYKZVYOLT-RBTWNPPASA-N
MW625.94 g/mol
LogP6.02
Rot. Bonds12

About 3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine)

3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine) (PubChem CID 163409017) has the molecular formula C33H58N4O5S and a molecular weight of 625.94 g/mol. Its IUPAC name is 3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine).

Molecular Properties

Compound Name3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine)
PubChem CID163409017
Molecular FormulaC33H58N4O5S
Molecular Weight625.94 g/mol
Exact Mass625.43
IUPAC Name3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine)
SMILESC1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.[2H]C([2H])([2H])C(=O)N[C@@H](CSCC(C#N)C(=O)O)C(=O)O
InChIInChI=1S/2C12H23N.C9H12N2O5S/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(12)11-7(9(15)16)4-17-3-6(2-10)8(13)14/h2*11-13H,1-10H2;6-7H,3-4H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t;;6?,7-/m..0/s1/i;;1D3
InChIKeyCOOCJSYKZVYOLT-RBTWNPPASA-N
XLogP6.02
TPSA151.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.94
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine) with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexylcyclohexanamine;(2R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
CID 139026060
N-cyclohexylcyclohexanamine;(2R)-3-(4-ethoxy-4-oxobutan-2-yl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
CID 163285207
(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107774237
2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid;N-cyclohexylcyclohexanamine
CID 139600524
(2R)-3-prop-2-enylsulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
CID 57369309
(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71312107
(2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid
CID 102576820
(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine)?
The IUPAC name of 3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine) (CID 163409017) is 3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine).
What is the SMILES notation for 3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine)?
The canonical SMILES for 3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine) is C1CCC(NC2CCCCC2)CC1.C1CCC(NC2CCCCC2)CC1.[2H]C([2H])([2H])C(=O)N[C@@H](CSCC(C#N)C(=O)O)C(=O)O.
What is the InChIKey of 3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine)?
The InChIKey is COOCJSYKZVYOLT-RBTWNPPASA-N. The full InChI is InChI=1S/2C12H23N.C9H12N2O5S/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(12)11-7(9(15)16)4-17-3-6(2-10)8(13)14/h2*11-13H,1-10H2;6-7H,3-4H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t;;6?,7-/m..0/s1/i;;1D3.
What are the key properties of 3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine)?
3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine) has a molecular weight of 625.94 g/mol, XLogP of 6.02, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-carboxy-2-[(2,2,2-trideuterioacetyl)amino]ethyl]sulfanyl-2-cyanopropanoic acid;bis(N-cyclohexylcyclohexanamine) is sourced from PubChem (CID 163409017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).