(2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C27H30FN5O4 — CID 171097287

IUPAC(2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(N)c(=O)[nH]c2=O)c2ccccc2)cc1
InChIInChI=1S/C27H30FN5O4/c1-16(2)17-8-10-19(11-9-17)24(18-6-4-3-5-7-18)30-26(36)22-12-20(28)13-33(22)23(34)15-32-14-21(29)25(35)31-27(32)37/h3-11,14,16,20,22,24H,12-13,15,29H2,1-2H3,(H,30,36)(H,31,35,37)/t20-,22+,24+/m1/s1
InChIKeyIXJKUDLFUFWBDH-SFLYRZDNSA-N
MW507.57 g/mol
LogP2.09
Rot. Bonds7

About (2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 171097287) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is (2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID171097287
Molecular FormulaC27H30FN5O4
Molecular Weight507.57 g/mol
Exact Mass507.23
IUPAC Name(2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(N)c(=O)[nH]c2=O)c2ccccc2)cc1
InChIInChI=1S/C27H30FN5O4/c1-16(2)17-8-10-19(11-9-17)24(18-6-4-3-5-7-18)30-26(36)22-12-20(28)13-33(22)23(34)15-32-14-21(29)25(35)31-27(32)37/h3-11,14,16,20,22,24H,12-13,15,29H2,1-2H3,(H,30,36)(H,31,35,37)/t20-,22+,24+/m1/s1
InChIKeyIXJKUDLFUFWBDH-SFLYRZDNSA-N
XLogP2.09
TPSA130.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 171097287) is (2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(N)c(=O)[nH]c2=O)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is IXJKUDLFUFWBDH-SFLYRZDNSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-16(2)17-8-10-19(11-9-17)24(18-6-4-3-5-7-18)30-26(36)22-12-20(28)13-33(22)23(34)15-32-14-21(29)25(35)31-27(32)37/h3-11,14,16,20,22,24H,12-13,15,29H2,1-2H3,(H,30,36)(H,31,35,37)/t20-,22+,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(5-amino-2,4-dioxopyrimidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171097287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).