(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid

C30H35N3O4 — CID 25195002

IUPAC(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@](C)(C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C30H35N3O4/c1-18-14-19(2)26(20(3)15-18)32-29(37)31-25-17-22-11-9-8-10-21(22)16-24(25)27(34)33-30(4,28(35)36)23-12-6-5-7-13-23/h8-11,14-17,23H,5-7,12-13H2,1-4H3,(H,33,34)(H,35,36)(H2,31,32,37)/t30-/m0/s1
InChIKeyZYHGLTOSKWXGQM-PMERELPUSA-N
MW501.63 g/mol
LogP6.56
Rot. Bonds6

About (2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid

(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 25195002) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid
PubChem CID25195002
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@](C)(C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C30H35N3O4/c1-18-14-19(2)26(20(3)15-18)32-29(37)31-25-17-22-11-9-8-10-21(22)16-24(25)27(34)33-30(4,28(35)36)23-12-6-5-7-13-23/h8-11,14-17,23H,5-7,12-13H2,1-4H3,(H,33,34)(H,35,36)(H2,31,32,37)/t30-/m0/s1
InChIKeyZYHGLTOSKWXGQM-PMERELPUSA-N
XLogP6.56
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid (CID 25195002) is (2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid is Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@](C)(C(=O)O)C2CCCCC2)c(C)c1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is ZYHGLTOSKWXGQM-PMERELPUSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-18-14-19(2)26(20(3)15-18)32-29(37)31-25-17-22-11-9-8-10-21(22)16-24(25)27(34)33-30(4,28(35)36)23-12-6-5-7-13-23/h8-11,14-17,23H,5-7,12-13H2,1-4H3,(H,33,34)(H,35,36)(H2,31,32,37)/t30-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid?
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 501.63 g/mol, XLogP of 6.56, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 25195002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).