2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid

C27H39N3O4 — CID 155265883

IUPAC2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(CC1(CN2CC3CN(CC(=O)O)CC3C2)CC1)C1C[C@@H]1c1ccccc1
InChIInChI=1S/C27H39N3O4/c1-26(2,3)34-25(33)30(23-11-22(23)19-7-5-4-6-8-19)18-27(9-10-27)17-29-14-20-12-28(16-24(31)32)13-21(20)15-29/h4-8,20-23H,9-18H2,1-3H3,(H,31,32)/t20?,21?,22-,23?/m1/s1
InChIKeyQKHIOXXEYNBAGC-FNSBAWCTSA-N
MW469.63 g/mol
LogP3.51
Rot. Bonds8

About 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid

2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid (PubChem CID 155265883) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
PubChem CID155265883
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Name2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(CC1(CN2CC3CN(CC(=O)O)CC3C2)CC1)C1C[C@@H]1c1ccccc1
InChIInChI=1S/C27H39N3O4/c1-26(2,3)34-25(33)30(23-11-22(23)19-7-5-4-6-8-19)18-27(9-10-27)17-29-14-20-12-28(16-24(31)32)13-21(20)15-29/h4-8,20-23H,9-18H2,1-3H3,(H,31,32)/t20?,21?,22-,23?/m1/s1
InChIKeyQKHIOXXEYNBAGC-FNSBAWCTSA-N
XLogP3.51
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid (CID 155265883) is 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid is CC(C)(C)OC(=O)N(CC1(CN2CC3CN(CC(=O)O)CC3C2)CC1)C1C[C@@H]1c1ccccc1.
What is the InChIKey of 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
The InChIKey is QKHIOXXEYNBAGC-FNSBAWCTSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-26(2,3)34-25(33)30(23-11-22(23)19-7-5-4-6-8-19)18-27(9-10-27)17-29-14-20-12-28(16-24(31)32)13-21(20)15-29/h4-8,20-23H,9-18H2,1-3H3,(H,31,32)/t20?,21?,22-,23?/m1/s1.
What are the key properties of 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid?
2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid has a molecular weight of 469.63 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid is sourced from PubChem (CID 155265883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).