(2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide

C27H32F2N4O4 — CID 165138475

IUPAC(2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)c(F)c1
InChIInChI=1S/C27H32F2N4O4/c1-15(2)20-10-9-18(11-21(20)29)25(17-7-5-4-6-8-17)32-26(36)23-12-19(28)14-33(23)27(37)22(13-24(30)35)31-16(3)34/h4-11,15,19,22-23,25H,12-14H2,1-3H3,(H2,30,35)(H,31,34)(H,32,36)/t19-,22+,23+,25+/m1/s1
InChIKeyVFVFKJFEAGTPHD-SXPAWZJZSA-N
MW514.57 g/mol
LogP2.47
Rot. Bonds9

About (2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165138475) has the molecular formula C27H32F2N4O4 and a molecular weight of 514.57 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
PubChem CID165138475
Molecular FormulaC27H32F2N4O4
Molecular Weight514.57 g/mol
Exact Mass514.24
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)c(F)c1
InChIInChI=1S/C27H32F2N4O4/c1-15(2)20-10-9-18(11-21(20)29)25(17-7-5-4-6-8-17)32-26(36)23-12-19(28)14-33(23)27(37)22(13-24(30)35)31-16(3)34/h4-11,15,19,22-23,25H,12-14H2,1-3H3,(H2,30,35)(H,31,34)(H,32,36)/t19-,22+,23+,25+/m1/s1
InChIKeyVFVFKJFEAGTPHD-SXPAWZJZSA-N
XLogP2.47
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165138475) is (2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)c(F)c1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
The InChIKey is VFVFKJFEAGTPHD-SXPAWZJZSA-N. The full InChI is InChI=1S/C27H32F2N4O4/c1-15(2)20-10-9-18(11-21(20)29)25(17-7-5-4-6-8-17)32-26(36)23-12-19(28)14-33(23)27(37)22(13-24(30)35)31-16(3)34/h4-11,15,19,22-23,25H,12-14H2,1-3H3,(H2,30,35)(H,31,34)(H,32,36)/t19-,22+,23+,25+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).