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

C20H25N3O — CID 5459374

IUPAC(2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESNC[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1
InChIKeyMUUVLSCVDXKQQV-OALUTQOASA-N
MW323.44 g/mol
LogP2.17
Rot. Bonds5

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

(2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (PubChem CID 5459374) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
PubChem CID5459374
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESNC[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1
InChIKeyMUUVLSCVDXKQQV-OALUTQOASA-N
XLogP2.17
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (CID 5459374) is (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is NC[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The InChIKey is MUUVLSCVDXKQQV-OALUTQOASA-N. The full InChI is InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
(2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one has a molecular weight of 323.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 5459374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).