(2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C31H38N8O5S — CID 118155937

IUPAC(2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1cc(-c2ccnc(Nc3cnn(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C31H38N8O5S/c1-18-12-19(8-9-20(18)13-33-25(40)24-15-34-27(45-24)30(2,3)4)22-10-11-32-28(37-22)36-21-14-35-39(16-21)17-23(26(41)42)38-29(43)44-31(5,6)7/h8-12,14-16,23H,13,17H2,1-7H3,(H,33,40)(H,38,43)(H,41,42)(H,32,36,37)/t23-/m0/s1
InChIKeyMIFUEIMUHAUWDC-QHCPKHFHSA-N
MW634.76 g/mol
LogP5.05
Rot. Bonds10

About (2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 118155937) has the molecular formula C31H38N8O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is (2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID118155937
Molecular FormulaC31H38N8O5S
Molecular Weight634.76 g/mol
Exact Mass634.27
IUPAC Name(2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1cc(-c2ccnc(Nc3cnn(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C31H38N8O5S/c1-18-12-19(8-9-20(18)13-33-25(40)24-15-34-27(45-24)30(2,3)4)22-10-11-32-28(37-22)36-21-14-35-39(16-21)17-23(26(41)42)38-29(43)44-31(5,6)7/h8-12,14-16,23H,13,17H2,1-7H3,(H,33,40)(H,38,43)(H,41,42)(H,32,36,37)/t23-/m0/s1
InChIKeyMIFUEIMUHAUWDC-QHCPKHFHSA-N
XLogP5.05
TPSA173.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 118155937) is (2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1cc(-c2ccnc(Nc3cnn(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of (2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is MIFUEIMUHAUWDC-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H38N8O5S/c1-18-12-19(8-9-20(18)13-33-25(40)24-15-34-27(45-24)30(2,3)4)22-10-11-32-28(37-22)36-21-14-35-39(16-21)17-23(26(41)42)38-29(43)44-31(5,6)7/h8-12,14-16,23H,13,17H2,1-7H3,(H,33,40)(H,38,43)(H,41,42)(H,32,36,37)/t23-/m0/s1.
What are the key properties of (2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 634.76 g/mol, XLogP of 5.05, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 118155937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).