2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid

C32H42N8O4 — CID 176954503

IUPAC2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCc1nnc(C2CN(c3ncc(C(=O)O)cn3)C2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C32H42N8O4/c1-20-36-37-28(23-18-38(19-23)30-33-16-22(17-34-30)29(41)42)40(20)26-14-24-10-11-25(15-26)39(24)13-12-27(21-8-6-5-7-9-21)35-31(43)44-32(2,3)4/h5-9,16-17,23-27H,10-15,18-19H2,1-4H3,(H,35,43)(H,41,42)/t24?,25?,26?,27-/m0/s1
InChIKeyCYQSAOWWOZWAGI-GVHAAITQSA-N
MW602.74 g/mol
LogP4.50
Rot. Bonds9

About 2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid

2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 176954503) has the molecular formula C32H42N8O4 and a molecular weight of 602.74 g/mol. Its IUPAC name is 2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID176954503
Molecular FormulaC32H42N8O4
Molecular Weight602.74 g/mol
Exact Mass602.33
IUPAC Name2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCc1nnc(C2CN(c3ncc(C(=O)O)cn3)C2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C32H42N8O4/c1-20-36-37-28(23-18-38(19-23)30-33-16-22(17-34-30)29(41)42)40(20)26-14-24-10-11-25(15-26)39(24)13-12-27(21-8-6-5-7-9-21)35-31(43)44-32(2,3)4/h5-9,16-17,23-27H,10-15,18-19H2,1-4H3,(H,35,43)(H,41,42)/t24?,25?,26?,27-/m0/s1
InChIKeyCYQSAOWWOZWAGI-GVHAAITQSA-N
XLogP4.50
TPSA138.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid (CID 176954503) is 2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid is Cc1nnc(C2CN(c3ncc(C(=O)O)cn3)C2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of 2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is CYQSAOWWOZWAGI-GVHAAITQSA-N. The full InChI is InChI=1S/C32H42N8O4/c1-20-36-37-28(23-18-38(19-23)30-33-16-22(17-34-30)29(41)42)40(20)26-14-24-10-11-25(15-26)39(24)13-12-27(21-8-6-5-7-9-21)35-31(43)44-32(2,3)4/h5-9,16-17,23-27H,10-15,18-19H2,1-4H3,(H,35,43)(H,41,42)/t24?,25?,26?,27-/m0/s1.
What are the key properties of 2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid?
2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 602.74 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-methyl-4-[8-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 176954503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).