(2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

C27H30N2O2 — CID 23645382

IUPAC(2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1COCc1ccccc1
InChIInChI=1S/C27H30N2O2/c28-26(18-21-13-15-24(16-14-21)23-10-5-2-6-11-23)27(30)29-17-7-12-25(29)20-31-19-22-8-3-1-4-9-22/h1-6,8-11,13-16,25-26H,7,12,17-20,28H2/t25-,26-/m0/s1
InChIKeyFNEAEWIAOSSBDK-UIOOFZCWSA-N
MW414.55 g/mol
LogP4.43
Rot. Bonds8

About (2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

(2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (PubChem CID 23645382) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
PubChem CID23645382
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1COCc1ccccc1
InChIInChI=1S/C27H30N2O2/c28-26(18-21-13-15-24(16-14-21)23-10-5-2-6-11-23)27(30)29-17-7-12-25(29)20-31-19-22-8-3-1-4-9-22/h1-6,8-11,13-16,25-26H,7,12,17-20,28H2/t25-,26-/m0/s1
InChIKeyFNEAEWIAOSSBDK-UIOOFZCWSA-N
XLogP4.43
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (CID 23645382) is (2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1COCc1ccccc1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The InChIKey is FNEAEWIAOSSBDK-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H30N2O2/c28-26(18-21-13-15-24(16-14-21)23-10-5-2-6-11-23)27(30)29-17-7-12-25(29)20-31-19-22-8-3-1-4-9-22/h1-6,8-11,13-16,25-26H,7,12,17-20,28H2/t25-,26-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
(2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one has a molecular weight of 414.55 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 23645382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).