2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid

C28H30N4O5 — CID 146236984

IUPAC2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2nc3c(c(C(=O)Nc4ccccc4CC(=O)O)n2)CCC3)c1
InChIInChI=1S/C28H30N4O5/c1-28(2,3)37-27(36)29-16-17-8-6-10-19(14-17)25-30-22-13-7-11-20(22)24(32-25)26(35)31-21-12-5-4-9-18(21)15-23(33)34/h4-6,8-10,12,14H,7,11,13,15-16H2,1-3H3,(H,29,36)(H,31,35)(H,33,34)
InChIKeyNVUGXJMIINNNOB-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.54
Rot. Bonds7

About 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid

2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid (PubChem CID 146236984) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid
PubChem CID146236984
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2nc3c(c(C(=O)Nc4ccccc4CC(=O)O)n2)CCC3)c1
InChIInChI=1S/C28H30N4O5/c1-28(2,3)37-27(36)29-16-17-8-6-10-19(14-17)25-30-22-13-7-11-20(22)24(32-25)26(35)31-21-12-5-4-9-18(21)15-23(33)34/h4-6,8-10,12,14H,7,11,13,15-16H2,1-3H3,(H,29,36)(H,31,35)(H,33,34)
InChIKeyNVUGXJMIINNNOB-UHFFFAOYSA-N
XLogP4.54
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid (CID 146236984) is 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid is CC(C)(C)OC(=O)NCc1cccc(-c2nc3c(c(C(=O)Nc4ccccc4CC(=O)O)n2)CCC3)c1.
What is the InChIKey of 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid?
The InChIKey is NVUGXJMIINNNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-28(2,3)37-27(36)29-16-17-8-6-10-19(14-17)25-30-22-13-7-11-20(22)24(32-25)26(35)31-21-12-5-4-9-18(21)15-23(33)34/h4-6,8-10,12,14H,7,11,13,15-16H2,1-3H3,(H,29,36)(H,31,35)(H,33,34).
What are the key properties of 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid?
2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid has a molecular weight of 502.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 146236984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).