(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid

C23H22N4O4S — CID 139846365

IUPAC(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1nc2[nH]cc(C(C)c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)s3)c2c(=O)[nH]1
InChIInChI=1S/C23H22N4O4S/c1-12(15-11-24-20-19(15)22(29)26-13(2)25-20)17-8-9-18(32-17)21(28)27-16(23(30)31)10-14-6-4-3-5-7-14/h3-9,11-12,16H,10H2,1-2H3,(H,27,28)(H,30,31)(H2,24,25,26,29)/t12?,16-/m0/s1
InChIKeyJJLMXHMEORKAOJ-INSVYWFGSA-N
MW450.52 g/mol
LogP3.20
Rot. Bonds7

About (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 139846365) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID139846365
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1nc2[nH]cc(C(C)c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)s3)c2c(=O)[nH]1
InChIInChI=1S/C23H22N4O4S/c1-12(15-11-24-20-19(15)22(29)26-13(2)25-20)17-8-9-18(32-17)21(28)27-16(23(30)31)10-14-6-4-3-5-7-14/h3-9,11-12,16H,10H2,1-2H3,(H,27,28)(H,30,31)(H2,24,25,26,29)/t12?,16-/m0/s1
InChIKeyJJLMXHMEORKAOJ-INSVYWFGSA-N
XLogP3.20
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoic acid
CID 139846431
2-[[5-[1-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-2-(2-fluorophenyl)acetic acid
CID 139846487
(2S)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 41250495
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43170130
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512144
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30075662
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]thiophene-2-carboxylic acid
CID 146128298
(2R)-2-[3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119367117
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 18072824

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid (CID 139846365) is (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid is Cc1nc2[nH]cc(C(C)c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)s3)c2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is JJLMXHMEORKAOJ-INSVYWFGSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-12(15-11-24-20-19(15)22(29)26-13(2)25-20)17-8-9-18(32-17)21(28)27-16(23(30)31)10-14-6-4-3-5-7-14/h3-9,11-12,16H,10H2,1-2H3,(H,27,28)(H,30,31)(H2,24,25,26,29)/t12?,16-/m0/s1.
What are the key properties of (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 450.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 139846365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).