(2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide

C32H40N6O5 — CID 122391196

IUPAC(2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NC(=O)[C@@H](NC(=O)c2ccc(Cn3cccn3)cc2)[C@@H](C)OC(C)(C)C)CN1C(=O)c1ccccc1
InChIInChI=1S/C32H40N6O5/c1-21(43-32(2,3)4)27(36-28(39)23-14-12-22(13-15-23)19-37-17-9-16-34-37)30(41)35-25-18-26(29(40)33-5)38(20-25)31(42)24-10-7-6-8-11-24/h6-17,21,25-27H,18-20H2,1-5H3,(H,33,40)(H,35,41)(H,36,39)/t21-,25+,26+,27+/m1/s1
InChIKeyCTUBNTAXILQBGR-FBZFJNBBSA-N
MW588.71 g/mol
LogP2.38
Rot. Bonds10

About (2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide

(2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide (PubChem CID 122391196) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is (2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide
PubChem CID122391196
Molecular FormulaC32H40N6O5
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC Name(2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](NC(=O)[C@@H](NC(=O)c2ccc(Cn3cccn3)cc2)[C@@H](C)OC(C)(C)C)CN1C(=O)c1ccccc1
InChIInChI=1S/C32H40N6O5/c1-21(43-32(2,3)4)27(36-28(39)23-14-12-22(13-15-23)19-37-17-9-16-34-37)30(41)35-25-18-26(29(40)33-5)38(20-25)31(42)24-10-7-6-8-11-24/h6-17,21,25-27H,18-20H2,1-5H3,(H,33,40)(H,35,41)(H,36,39)/t21-,25+,26+,27+/m1/s1
InChIKeyCTUBNTAXILQBGR-FBZFJNBBSA-N
XLogP2.38
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

US11066365, Example 178
CID 134370508
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 47026934
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-(1-methylpyrazol-4-yl)butanoyl]pyrrolidine-2-carboxamide
CID 177375070
N-[2-[[(3S,4S)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10483237
N-[2-[[(3S,4S)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66786967
N-[2-[[(3S,4R)-4-ethoxy-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66786968
N-[2-[[(3S,4S)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787668
N-[2-[[(3S,4R)-1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787669
N-[2-[[1-[4-(3-methylpyrazol-1-yl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69636792
N-[2-[[(3S,4R)-4-ethoxy-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 87151038
3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
CID 158648967
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 17507578

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide (CID 122391196) is (2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](NC(=O)[C@@H](NC(=O)c2ccc(Cn3cccn3)cc2)[C@@H](C)OC(C)(C)C)CN1C(=O)c1ccccc1.
What is the InChIKey of (2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide?
The InChIKey is CTUBNTAXILQBGR-FBZFJNBBSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-21(43-32(2,3)4)27(36-28(39)23-14-12-22(13-15-23)19-37-17-9-16-34-37)30(41)35-25-18-26(29(40)33-5)38(20-25)31(42)24-10-7-6-8-11-24/h6-17,21,25-27H,18-20H2,1-5H3,(H,33,40)(H,35,41)(H,36,39)/t21-,25+,26+,27+/m1/s1.
What are the key properties of (2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide?
(2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-benzoyl-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoyl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122391196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).