(2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane

C57H71N13O6S2 — CID 157383391

IUPAC(2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane
SMILESC.C.Cc1cc(-c2ccnc(Nc3cnn(C[C@H](C)C(=O)O)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ccnc(Nc3cnn(C[C@H](N)C(=O)O)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C28H32N6O3S.C27H31N7O3S.2CH4/c1-17-12-20(7-6-19(17)8-9-23(35)24-14-30-26(38-24)28(3,4)5)22-10-11-29-27(33-22)32-21-13-31-34(16-21)15-18(2)25(36)37;1-16-11-18(6-5-17(16)7-8-22(35)23-13-30-25(38-23)27(2,3)4)21-9-10-29-26(33-21)32-19-12-31-34(14-19)15-20(28)24(36)37;;/h6-7,10-14,16,18H,8-9,15H2,1-5H3,(H,36,37)(H,29,32,33);5-6,9-14,20H,7-8,15,28H2,1-4H3,(H,36,37)(H,29,32,33);2*1H4/t18-;20-;;/m00../s1
InChIKeyBLDNKBCMYAJPKW-KTLKULPXSA-N
MW1098.41 g/mol
LogP11.33
Rot. Bonds20

About (2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane

(2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane (PubChem CID 157383391) has the molecular formula C57H71N13O6S2 and a molecular weight of 1098.41 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane
PubChem CID157383391
Molecular FormulaC57H71N13O6S2
Molecular Weight1098.41 g/mol
Exact Mass1097.51
IUPAC Name(2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane
SMILESC.C.Cc1cc(-c2ccnc(Nc3cnn(C[C@H](C)C(=O)O)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ccnc(Nc3cnn(C[C@H](N)C(=O)O)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C28H32N6O3S.C27H31N7O3S.2CH4/c1-17-12-20(7-6-19(17)8-9-23(35)24-14-30-26(38-24)28(3,4)5)22-10-11-29-27(33-22)32-21-13-31-34(16-21)15-18(2)25(36)37;1-16-11-18(6-5-17(16)7-8-22(35)23-13-30-25(38-23)27(2,3)4)21-9-10-29-26(33-21)32-19-12-31-34(14-19)15-20(28)24(36)37;;/h6-7,10-14,16,18H,8-9,15H2,1-5H3,(H,36,37)(H,29,32,33);5-6,9-14,20H,7-8,15,28H2,1-4H3,(H,36,37)(H,29,32,33);2*1H4/t18-;20-;;/m00../s1
InChIKeyBLDNKBCMYAJPKW-KTLKULPXSA-N
XLogP11.33
TPSA271.80 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.41
LogP ≤ 511.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze (2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane?
The IUPAC name of (2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane (CID 157383391) is (2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane.
What is the SMILES notation for (2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane?
The canonical SMILES for (2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane is C.C.Cc1cc(-c2ccnc(Nc3cnn(C[C@H](C)C(=O)O)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ccnc(Nc3cnn(C[C@H](N)C(=O)O)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of (2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane?
The InChIKey is BLDNKBCMYAJPKW-KTLKULPXSA-N. The full InChI is InChI=1S/C28H32N6O3S.C27H31N7O3S.2CH4/c1-17-12-20(7-6-19(17)8-9-23(35)24-14-30-26(38-24)28(3,4)5)22-10-11-29-27(33-22)32-21-13-31-34(16-21)15-18(2)25(36)37;1-16-11-18(6-5-17(16)7-8-22(35)23-13-30-25(38-23)27(2,3)4)21-9-10-29-26(33-21)32-19-12-31-34(14-19)15-20(28)24(36)37;;/h6-7,10-14,16,18H,8-9,15H2,1-5H3,(H,36,37)(H,29,32,33);5-6,9-14,20H,7-8,15,28H2,1-4H3,(H,36,37)(H,29,32,33);2*1H4/t18-;20-;;/m00../s1.
What are the key properties of (2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane?
(2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane has a molecular weight of 1098.41 g/mol, XLogP of 11.33, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane is sourced from PubChem (CID 157383391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).