(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide

C28H39N5O3 — CID 157174429

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cnn(C)c1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H39N5O3/c1-4-19(2)26(34)31-24(20-12-7-5-8-13-20)28(36)33-17-11-16-23(33)27(35)30-22-18-29-32(3)25(22)21-14-9-6-10-15-21/h6,9-10,14-15,18-20,23-24H,4-5,7-8,11-13,16-17H2,1-3H3,(H,30,35)(H,31,34)/t19-,23+,24+/m1/s1
InChIKeyLTTXTPDUAGJFPI-YGOYIFOWSA-N
MW493.65 g/mol
LogP4.13
Rot. Bonds8

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 157174429) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide
PubChem CID157174429
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cnn(C)c1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H39N5O3/c1-4-19(2)26(34)31-24(20-12-7-5-8-13-20)28(36)33-17-11-16-23(33)27(35)30-22-18-29-32(3)25(22)21-14-9-6-10-15-21/h6,9-10,14-15,18-20,23-24H,4-5,7-8,11-13,16-17H2,1-3H3,(H,30,35)(H,31,34)/t19-,23+,24+/m1/s1
InChIKeyLTTXTPDUAGJFPI-YGOYIFOWSA-N
XLogP4.13
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide
CID 160781433
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 161340240
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2-methylsulfanyl-4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 158161871
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 159159531
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 58492264
1-[2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 91170695
(2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 143938670
(2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 143938656
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911772
(2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 89100788
(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911845
(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 157368165

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide (CID 157174429) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cnn(C)c1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is LTTXTPDUAGJFPI-YGOYIFOWSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-4-19(2)26(34)31-24(20-12-7-5-8-13-20)28(36)33-17-11-16-23(33)27(35)30-22-18-29-32(3)25(22)21-14-9-6-10-15-21/h6,9-10,14-15,18-20,23-24H,4-5,7-8,11-13,16-17H2,1-3H3,(H,30,35)(H,31,34)/t19-,23+,24+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(1-methyl-5-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157174429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).