methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate

C25H30FN3O4 — CID 10226188

IUPACmethyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1
InChIInChI=1S/C25H30FN3O4/c1-33-24(31)13-17-8-10-18(11-9-17)16-28-25(32)22-7-4-12-29(22)23(30)15-20(27)14-19-5-2-3-6-21(19)26/h2-3,5-6,8-11,20,22H,4,7,12-16,27H2,1H3,(H,28,32)/t20-,22+/m1/s1
InChIKeyZQHMKVACPFIREI-IRLDBZIGSA-N
MW455.53 g/mol
LogP2.11
Rot. Bonds9

About methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate

methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate (PubChem CID 10226188) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate
PubChem CID10226188
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Namemethyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1
InChIInChI=1S/C25H30FN3O4/c1-33-24(31)13-17-8-10-18(11-9-17)16-28-25(32)22-7-4-12-29(22)23(30)15-20(27)14-19-5-2-3-6-21(19)26/h2-3,5-6,8-11,20,22H,4,7,12-16,27H2,1H3,(H,28,32)/t20-,22+/m1/s1
InChIKeyZQHMKVACPFIREI-IRLDBZIGSA-N
XLogP2.11
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate (CID 10226188) is methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate is COC(=O)Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1.
What is the InChIKey of methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate?
The InChIKey is ZQHMKVACPFIREI-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-33-24(31)13-17-8-10-18(11-9-17)16-28-25(32)22-7-4-12-29(22)23(30)15-20(27)14-19-5-2-3-6-21(19)26/h2-3,5-6,8-11,20,22H,4,7,12-16,27H2,1H3,(H,28,32)/t20-,22+/m1/s1.
What are the key properties of methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate has a molecular weight of 455.53 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 10226188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).