(2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid

C30H34N2O4 — CID 68781347

IUPAC(2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](N[C@H]1CCC[C@H](c2ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C30H34N2O4/c1-19(26-11-5-7-21-6-2-3-10-27(21)26)31-24-9-4-8-23(16-24)20-12-14-22(15-13-20)29(34)32-18-25(33)17-28(32)30(35)36/h2-3,5-7,10-15,19,23-25,28,31,33H,4,8-9,16-18H2,1H3,(H,35,36)/t19-,23+,24+,25-,28+/m1/s1
InChIKeyZVQDRIGNAGVKTL-BLMGMVSYSA-N
MW486.61 g/mol
LogP4.88
Rot. Bonds6

About (2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 68781347) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID68781347
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name(2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](N[C@H]1CCC[C@H](c2ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C30H34N2O4/c1-19(26-11-5-7-21-6-2-3-10-27(21)26)31-24-9-4-8-23(16-24)20-12-14-22(15-13-20)29(34)32-18-25(33)17-28(32)30(35)36/h2-3,5-7,10-15,19,23-25,28,31,33H,4,8-9,16-18H2,1H3,(H,35,36)/t19-,23+,24+,25-,28+/m1/s1
InChIKeyZVQDRIGNAGVKTL-BLMGMVSYSA-N
XLogP4.88
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 68781347) is (2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid is C[C@@H](N[C@H]1CCC[C@H](c2ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)O)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZVQDRIGNAGVKTL-BLMGMVSYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-19(26-11-5-7-21-6-2-3-10-27(21)26)31-24-9-4-8-23(16-24)20-12-14-22(15-13-20)29(34)32-18-25(33)17-28(32)30(35)36/h2-3,5-7,10-15,19,23-25,28,31,33H,4,8-9,16-18H2,1H3,(H,35,36)/t19-,23+,24+,25-,28+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 486.61 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68781347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).