methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate

C28H38N4O4 — CID 58945163

IUPACmethyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate
SMILESCOC(=O)[C@H](C)COc1nc(C)c(C(=O)N2CC3CN(CC[C@H](C)c4ccccc4)CC3C2)c(C)n1
InChIInChI=1S/C28H38N4O4/c1-18(22-9-7-6-8-10-22)11-12-31-13-23-15-32(16-24(23)14-31)26(33)25-20(3)29-28(30-21(25)4)36-17-19(2)27(34)35-5/h6-10,18-19,23-24H,11-17H2,1-5H3/t18-,19+,23?,24?/m0/s1
InChIKeyDPCXDCJFTZBBBL-DKMITMCCSA-N
MW494.64 g/mol
LogP3.48
Rot. Bonds9

About methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate

methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate (PubChem CID 58945163) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate
PubChem CID58945163
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Namemethyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate
SMILESCOC(=O)[C@H](C)COc1nc(C)c(C(=O)N2CC3CN(CC[C@H](C)c4ccccc4)CC3C2)c(C)n1
InChIInChI=1S/C28H38N4O4/c1-18(22-9-7-6-8-10-22)11-12-31-13-23-15-32(16-24(23)14-31)26(33)25-20(3)29-28(30-21(25)4)36-17-19(2)27(34)35-5/h6-10,18-19,23-24H,11-17H2,1-5H3/t18-,19+,23?,24?/m0/s1
InChIKeyDPCXDCJFTZBBBL-DKMITMCCSA-N
XLogP3.48
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate (CID 58945163) is methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate is COC(=O)[C@H](C)COc1nc(C)c(C(=O)N2CC3CN(CC[C@H](C)c4ccccc4)CC3C2)c(C)n1.
What is the InChIKey of methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate?
The InChIKey is DPCXDCJFTZBBBL-DKMITMCCSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-18(22-9-7-6-8-10-22)11-12-31-13-23-15-32(16-24(23)14-31)26(33)25-20(3)29-28(30-21(25)4)36-17-19(2)27(34)35-5/h6-10,18-19,23-24H,11-17H2,1-5H3/t18-,19+,23?,24?/m0/s1.
What are the key properties of methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate?
methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate has a molecular weight of 494.64 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4,6-dimethyl-5-[2-[(3S)-3-phenylbutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrimidin-2-yl]oxy-2-methylpropanoate is sourced from PubChem (CID 58945163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).