(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C22H29N5O3S — CID 157368165

IUPAC(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
InChIInChI=1S/C22H29N5O3S/c1-4-14(3)19(28)23-16(5-2)22(30)27-13-9-12-17(27)20(29)24-21-18(25-26-31-21)15-10-7-6-8-11-15/h6-8,10-11,14,16-17H,4-5,9,12-13H2,1-3H3,(H,23,28)(H,24,29)/t14-,16+,17+/m1/s1
InChIKeyFKPCDCCKVZJFBX-PVAVHDDUSA-N
MW443.57 g/mol
LogP3.08
Rot. Bonds8

About (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 157368165) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID157368165
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
InChIInChI=1S/C22H29N5O3S/c1-4-14(3)19(28)23-16(5-2)22(30)27-13-9-12-17(27)20(29)24-21-18(25-26-31-21)15-10-7-6-8-11-15/h6-8,10-11,14,16-17H,4-5,9,12-13H2,1-3H3,(H,23,28)(H,24,29)/t14-,16+,17+/m1/s1
InChIKeyFKPCDCCKVZJFBX-PVAVHDDUSA-N
XLogP3.08
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 161285000
(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 46940837
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911822
(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-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
tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(1S)-2-oxo-2-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]amino]propan-2-yl]carbamate
CID 88967991
(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
2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;methane
CID 157370323
(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 157444562
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide
CID 160781433
tert-butyl N-[(2S,5S)-5-(4-hydroxyphenyl)-3,6-dioxo-6-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]hexan-2-yl]-N-methylcarbamate;tert-butyl (3S)-3-(4-hydroxyphenyl)-4-oxo-4-[(2S)-2-[(4-phenylthiadiazol-5-yl)carbamoyl]pyrrolidin-1-yl]butanoate
CID 159523441

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 157368165) is (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is FKPCDCCKVZJFBX-PVAVHDDUSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-4-14(3)19(28)23-16(5-2)22(30)27-13-9-12-17(27)20(29)24-21-18(25-26-31-21)15-10-7-6-8-11-15/h6-8,10-11,14,16-17H,4-5,9,12-13H2,1-3H3,(H,23,28)(H,24,29)/t14-,16+,17+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157368165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).