(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C23H28FN3O4 — CID 10296260

IUPAC(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)ccc1O
InChIInChI=1S/C23H28FN3O4/c1-31-21-11-15(8-9-20(21)28)14-26-23(30)19-7-4-10-27(19)22(29)13-17(25)12-16-5-2-3-6-18(16)24/h2-3,5-6,8-9,11,17,19,28H,4,7,10,12-14,25H2,1H3,(H,26,30)/t17-,19+/m1/s1
InChIKeySQHYXCMHFDMXDW-MJGOQNOKSA-N
MW429.49 g/mol
LogP2.11
Rot. Bonds8

About (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 10296260) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID10296260
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)ccc1O
InChIInChI=1S/C23H28FN3O4/c1-31-21-11-15(8-9-20(21)28)14-26-23(30)19-7-4-10-27(19)22(29)13-17(25)12-16-5-2-3-6-18(16)24/h2-3,5-6,8-9,11,17,19,28H,4,7,10,12-14,25H2,1H3,(H,26,30)/t17-,19+/m1/s1
InChIKeySQHYXCMHFDMXDW-MJGOQNOKSA-N
XLogP2.11
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 10296260) is (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)ccc1O.
What is the InChIKey of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is SQHYXCMHFDMXDW-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-31-21-11-15(8-9-20(21)28)14-26-23(30)19-7-4-10-27(19)22(29)13-17(25)12-16-5-2-3-6-18(16)24/h2-3,5-6,8-9,11,17,19,28H,4,7,10,12-14,25H2,1H3,(H,26,30)/t17-,19+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10296260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).