(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C22H30N4O2S — CID 118886738

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C22H30N4O2S/c1-14-18(29-13-25-14)16-9-7-15(8-10-16)12-24-20(27)17-6-5-11-26(17)21(28)19(23)22(2,3)4/h7-10,13,17,19H,5-6,11-12,23H2,1-4H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyAIGOBVLFKAFBEP-PKOBYXMFSA-N
MW414.58 g/mol
LogP3.10
Rot. Bonds5

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118886738) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118886738
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C22H30N4O2S/c1-14-18(29-13-25-14)16-9-7-15(8-10-16)12-24-20(27)17-6-5-11-26(17)21(28)19(23)22(2,3)4/h7-10,13,17,19H,5-6,11-12,23H2,1-4H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyAIGOBVLFKAFBEP-PKOBYXMFSA-N
XLogP3.10
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

VH298
CID 122199236
(2~{s},4~{r})-1-[(2~{s})-2-Acetamidopropanoyl]-~{n}-[[4-(4-Methyl-1,3-Thiazol-5-Yl)phenyl]methyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamide
CID 72734456
N-Acetyl-3-Methyl-L-Valyl-(4r)-4-Hydroxy-N-[4-(4-Methyl-1,3-Thiazol-5-Yl)benzyl]-L-Prolinamide
CID 77232228
N-Acetyl-L-Leucyl-3-Methyl-L-Valyl-(4r)-4-Hydroxy-N-[4-(4-Methyl-1,3-Thiazol-5-Yl)benzyl]-L-Prolinamide
CID 77232230
N-Acetyl-L-Phenylalanyl-3-Methyl-L-Valyl-(4r)-4-Hydroxy-N-[4-(4-Methyl-1,3-Thiazol-5-Yl)benzyl]-L-Prolinamide
CID 77232231
(2~{s},4~{r})-1-[(2~{s})-3,3-Dimethyl-2-(Oxetan-3-Ylcarbonylamino)butanoyl]-~{n}-[[4-(4-Methyl-1,3-Thiazol-5-Yl)phenyl]methyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamide
CID 117719894
(S,R,S)-Ahpc-CO-C1-OH
CID 129900321
(2~{s},4~{r})-1-[(2~{s})-2-(Cyclopropylcarbonylamino)-3,3-Dimethyl-Butanoyl]-~{n}-[[4-(4-Methyl-1,3-Thiazol-5-Yl)phenyl]methyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamide
CID 129900322
N-[(1-Fluorocyclopropyl)carbonyl]-3-Methyl-L-Valyl-(4r)-4-Hydroxy-N-[4-(4-Methyl-1,3-Thiazol-5-Yl)benzyl]-L-Prolinamide
CID 129900323
(2~{s},4~{r})-1-[(2~{s})-2-(Cyclobutylcarbonylamino)-3,3-Dimethyl-Butanoyl]-~{n}-[[4-(4-Methyl-1,3-Thiazol-5-Yl)phenyl]methyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamide
CID 129900326
(2~{s},4~{r})-1-[(2~{s})-2-[(1-Ethanoylcyclopropyl)carbonylamino]-3,3-Dimethyl-Butanoyl]-~{n}-[[4-(4-Methyl-1,3-Thiazol-5-Yl)phenyl]methyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamide
CID 129900324
(2~{s},4~{r})-1-[(2~{s})-2-[(1-Acetamidocyclopropyl)carbonylamino]-3,3-Dimethyl-Butanoyl]-~{n}-[[4-(4-Methyl-1,3-Thiazol-5-Yl)phenyl]methyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamide
CID 129900325

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 118886738) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is AIGOBVLFKAFBEP-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-14-18(29-13-25-14)16-9-7-15(8-10-16)12-24-20(27)17-6-5-11-26(17)21(28)19(23)22(2,3)4/h7-10,13,17,19H,5-6,11-12,23H2,1-4H3,(H,24,27)/t17-,19+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 414.58 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118886738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).