(2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid

C30H35N3O4 — CID 44560949

IUPAC(2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
SMILESCCc1cccc(CC)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C30H35N3O4/c1-3-19-15-10-16-20(4-2)26(19)33-30(37)31-25-18-23-14-9-8-13-22(23)17-24(25)28(34)32-27(29(35)36)21-11-6-5-7-12-21/h8-10,13-18,21,27H,3-7,11-12H2,1-2H3,(H,32,34)(H,35,36)(H2,31,33,37)/t27-/m0/s1
InChIKeyPODYTHRPTHUEAJ-MHZLTWQESA-N
MW501.63 g/mol
LogP6.37
Rot. Bonds8

About (2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid (PubChem CID 44560949) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
PubChem CID44560949
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name(2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
SMILESCCc1cccc(CC)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C30H35N3O4/c1-3-19-15-10-16-20(4-2)26(19)33-30(37)31-25-18-23-14-9-8-13-22(23)17-24(25)28(34)32-27(29(35)36)21-11-6-5-7-12-21/h8-10,13-18,21,27H,3-7,11-12H2,1-2H3,(H,32,34)(H,35,36)(H2,31,33,37)/t27-/m0/s1
InChIKeyPODYTHRPTHUEAJ-MHZLTWQESA-N
XLogP6.37
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.37
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-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid (CID 44560949) is (2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid is CCc1cccc(CC)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
The InChIKey is PODYTHRPTHUEAJ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35N3O4/c1-3-19-15-10-16-20(4-2)26(19)33-30(37)31-25-18-23-14-9-8-13-22(23)17-24(25)28(34)32-27(29(35)36)21-11-6-5-7-12-21/h8-10,13-18,21,27H,3-7,11-12H2,1-2H3,(H,32,34)(H,35,36)(H2,31,33,37)/t27-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid has a molecular weight of 501.63 g/mol, XLogP of 6.37, 8 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-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 44560949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).