N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide

C29H37N3O3 — CID 46888497

IUPACN-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
SMILESCc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCOC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C29H37N3O3/c1-20-7-6-8-21(2)27(20)29(34)32-17-24-15-31(16-25(24)18-32)13-11-26(22-9-4-3-5-10-22)30-28(33)23-12-14-35-19-23/h3-10,23-26H,11-19H2,1-2H3,(H,30,33)/t23?,24-,25+,26-/m0/s1
InChIKeyQMEBBFPAAQCYOC-VGPBXHGJSA-N
MW475.63 g/mol
LogP3.59
Rot. Bonds7

About N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide

N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide (PubChem CID 46888497) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
PubChem CID46888497
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC NameN-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
SMILESCc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCOC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C29H37N3O3/c1-20-7-6-8-21(2)27(20)29(34)32-17-24-15-31(16-25(24)18-32)13-11-26(22-9-4-3-5-10-22)30-28(33)23-12-14-35-19-23/h3-10,23-26H,11-19H2,1-2H3,(H,30,33)/t23?,24-,25+,26-/m0/s1
InChIKeyQMEBBFPAAQCYOC-VGPBXHGJSA-N
XLogP3.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?
The IUPAC name of N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide (CID 46888497) is N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?
The canonical SMILES for N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide is Cc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCOC3)c3ccccc3)C[C@H]2C1.
What is the InChIKey of N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?
The InChIKey is QMEBBFPAAQCYOC-VGPBXHGJSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-20-7-6-8-21(2)27(20)29(34)32-17-24-15-31(16-25(24)18-32)13-11-26(22-9-4-3-5-10-22)30-28(33)23-12-14-35-19-23/h3-10,23-26H,11-19H2,1-2H3,(H,30,33)/t23?,24-,25+,26-/m0/s1.
What are the key properties of N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?
N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide is sourced from PubChem (CID 46888497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).