methyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate

C24H30N2O4 — CID 71715056

IUPACmethyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3c2O)CN1CC1CCCCC1
InChIInChI=1S/C24H30N2O4/c1-30-24(29)21-13-18(15-26(21)14-16-7-3-2-4-8-16)25-23(28)20-12-11-17-9-5-6-10-19(17)22(20)27/h5-6,9-12,16,18,21,27H,2-4,7-8,13-15H2,1H3,(H,25,28)/t18-,21-/m0/s1
InChIKeySHYCNVQYHJEFJJ-RXVVDRJESA-N
MW410.51 g/mol
LogP3.47
Rot. Bonds5

About methyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate (PubChem CID 71715056) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
PubChem CID71715056
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namemethyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3c2O)CN1CC1CCCCC1
InChIInChI=1S/C24H30N2O4/c1-30-24(29)21-13-18(15-26(21)14-16-7-3-2-4-8-16)25-23(28)20-12-11-17-9-5-6-10-19(17)22(20)27/h5-6,9-12,16,18,21,27H,2-4,7-8,13-15H2,1H3,(H,25,28)/t18-,21-/m0/s1
InChIKeySHYCNVQYHJEFJJ-RXVVDRJESA-N
XLogP3.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate (CID 71715056) is methyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3c2O)CN1CC1CCCCC1.
What is the InChIKey of methyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is SHYCNVQYHJEFJJ-RXVVDRJESA-N. The full InChI is InChI=1S/C24H30N2O4/c1-30-24(29)21-13-18(15-26(21)14-16-7-3-2-4-8-16)25-23(28)20-12-11-17-9-5-6-10-19(17)22(20)27/h5-6,9-12,16,18,21,27H,2-4,7-8,13-15H2,1H3,(H,25,28)/t18-,21-/m0/s1.
What are the key properties of methyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-(cyclohexylmethyl)-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71715056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).