(2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C29H37FN6O3 — CID 165139944

IUPAC(2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NCC1=CNN(C)N1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C29H37FN6O3/c1-19(2)21-10-12-23(13-11-21)28(22-8-6-5-7-9-22)33-29(39)26-14-24(30)17-35(26)27(38)18-36-25(15-31-20(3)37)16-32-34(36)4/h5-13,16,19,24,26,28,32H,14-15,17-18H2,1-4H3,(H,31,37)(H,33,39)/t24-,26+,28+/m1/s1
InChIKeyDRJTUTWEXRWHSV-XDIPAPSNSA-N
MW536.65 g/mol
LogP2.60
Rot. Bonds9

About (2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139944) has the molecular formula C29H37FN6O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139944
Molecular FormulaC29H37FN6O3
Molecular Weight536.65 g/mol
Exact Mass536.29
IUPAC Name(2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NCC1=CNN(C)N1CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C29H37FN6O3/c1-19(2)21-10-12-23(13-11-21)28(22-8-6-5-7-9-22)33-29(39)26-14-24(30)17-35(26)27(38)18-36-25(15-31-20(3)37)16-32-34(36)4/h5-13,16,19,24,26,28,32H,14-15,17-18H2,1-4H3,(H,31,37)(H,33,39)/t24-,26+,28+/m1/s1
InChIKeyDRJTUTWEXRWHSV-XDIPAPSNSA-N
XLogP2.60
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139944) is (2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-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-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)NCC1=CNN(C)N1CC(=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-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DRJTUTWEXRWHSV-XDIPAPSNSA-N. The full InChI is InChI=1S/C29H37FN6O3/c1-19(2)21-10-12-23(13-11-21)28(22-8-6-5-7-9-22)33-29(39)26-14-24(30)17-35(26)27(38)18-36-25(15-31-20(3)37)16-32-34(36)4/h5-13,16,19,24,26,28,32H,14-15,17-18H2,1-4H3,(H,31,37)(H,33,39)/t24-,26+,28+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 536.65 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[4-(acetamidomethyl)-2-methyl-1H-triazol-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).