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

C28H33FN6O3 — CID 165138874

IUPAC(2S,4R)-1-[2-[5-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NCc1cnnn1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C28H33FN6O3/c1-18(2)20-9-11-22(12-10-20)27(21-7-5-4-6-8-21)32-28(38)25-13-23(29)16-34(25)26(37)17-35-24(15-31-33-35)14-30-19(3)36/h4-12,15,18,23,25,27H,13-14,16-17H2,1-3H3,(H,30,36)(H,32,38)/t23-,25+,27+/m1/s1
InChIKeyLPOAHZZUKJBZEE-NIYJGHKDSA-N
MW520.61 g/mol
LogP2.88
Rot. Bonds9

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

(2S,4R)-1-[2-[5-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138874) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is (2S,4R)-1-[2-[5-(acetamidomethyl)triazol-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-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165138874
Molecular FormulaC28H33FN6O3
Molecular Weight520.61 g/mol
Exact Mass520.26
IUPAC Name(2S,4R)-1-[2-[5-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NCc1cnnn1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C28H33FN6O3/c1-18(2)20-9-11-22(12-10-20)27(21-7-5-4-6-8-21)32-28(38)25-13-23(29)16-34(25)26(37)17-35-24(15-31-33-35)14-30-19(3)36/h4-12,15,18,23,25,27H,13-14,16-17H2,1-3H3,(H,30,36)(H,32,38)/t23-,25+,27+/m1/s1
InChIKeyLPOAHZZUKJBZEE-NIYJGHKDSA-N
XLogP2.88
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[5-(acetamidomethyl)triazol-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-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138874) is (2S,4R)-1-[2-[5-(acetamidomethyl)triazol-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-(acetamidomethyl)triazol-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-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)NCc1cnnn1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[2-[5-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is LPOAHZZUKJBZEE-NIYJGHKDSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-18(2)20-9-11-22(12-10-20)27(21-7-5-4-6-8-21)32-28(38)25-13-23(29)16-34(25)26(37)17-35-24(15-31-33-35)14-30-19(3)36/h4-12,15,18,23,25,27H,13-14,16-17H2,1-3H3,(H,30,36)(H,32,38)/t23-,25+,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[5-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[5-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[5-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).