(2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide

C30H38FN7O3 — CID 139553846

IUPAC(2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CC[C@H](F)C3)C2)cc1
InChIInChI=1S/C30H38FN7O3/c1-19-3-5-20(6-4-19)13-22-15-27(29(40)33-16-21-7-9-26-25(14-21)34-35-36(26)2)38(17-22)30(41)24(32)8-10-28(39)37-12-11-23(31)18-37/h3-7,9,14,22-24,27H,8,10-13,15-18,32H2,1-2H3,(H,33,40)/t22-,23+,24-,27+/m1/s1
InChIKeyMYEJLZWXOCUBPZ-MZLPPYGWSA-N
MW563.68 g/mol
LogP2.03
Rot. Bonds9

About (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 139553846) has the molecular formula C30H38FN7O3 and a molecular weight of 563.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID139553846
Molecular FormulaC30H38FN7O3
Molecular Weight563.68 g/mol
Exact Mass563.30
IUPAC Name(2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CC[C@H](F)C3)C2)cc1
InChIInChI=1S/C30H38FN7O3/c1-19-3-5-20(6-4-19)13-22-15-27(29(40)33-16-21-7-9-26-25(14-21)34-35-36(26)2)38(17-22)30(41)24(32)8-10-28(39)37-12-11-23(31)18-37/h3-7,9,14,22-24,27H,8,10-13,15-18,32H2,1-2H3,(H,33,40)/t22-,23+,24-,27+/m1/s1
InChIKeyMYEJLZWXOCUBPZ-MZLPPYGWSA-N
XLogP2.03
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide 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 (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 139553846) is (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CC[C@H](F)C3)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is MYEJLZWXOCUBPZ-MZLPPYGWSA-N. The full InChI is InChI=1S/C30H38FN7O3/c1-19-3-5-20(6-4-19)13-22-15-27(29(40)33-16-21-7-9-26-25(14-21)34-35-36(26)2)38(17-22)30(41)24(32)8-10-28(39)37-12-11-23(31)18-37/h3-7,9,14,22-24,27H,8,10-13,15-18,32H2,1-2H3,(H,33,40)/t22-,23+,24-,27+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-amino-5-[(3S)-3-fluoropyrrolidin-1-yl]-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).