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

C29H37N3O2 — CID 46888456

IUPACN-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C29H37N3O2/c1-20-8-6-9-21(2)27(20)29(34)32-18-24-16-31(17-25(24)19-32)15-14-26(22-10-4-3-5-11-22)30-28(33)23-12-7-13-23/h3-6,8-11,23-26H,7,12-19H2,1-2H3,(H,30,33)/t24-,25+,26-/m0/s1
InChIKeyXZRAIWIOQOHJQY-NXCFDTQHSA-N
MW459.63 g/mol
LogP4.35
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]cyclobutanecarboxamide

N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutanecarboxamide (PubChem CID 46888456) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 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]cyclobutanecarboxamide.

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]cyclobutanecarboxamide
PubChem CID46888456
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
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]cyclobutanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C29H37N3O2/c1-20-8-6-9-21(2)27(20)29(34)32-18-24-16-31(17-25(24)19-32)15-14-26(22-10-4-3-5-11-22)30-28(33)23-12-7-13-23/h3-6,8-11,23-26H,7,12-19H2,1-2H3,(H,30,33)/t24-,25+,26-/m0/s1
InChIKeyXZRAIWIOQOHJQY-NXCFDTQHSA-N
XLogP4.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]cyclobutanecarboxamide?
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]cyclobutanecarboxamide (CID 46888456) 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]cyclobutanecarboxamide.
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]cyclobutanecarboxamide?
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]cyclobutanecarboxamide is Cc1cccc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCC3)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]cyclobutanecarboxamide?
The InChIKey is XZRAIWIOQOHJQY-NXCFDTQHSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-20-8-6-9-21(2)27(20)29(34)32-18-24-16-31(17-25(24)19-32)15-14-26(22-10-4-3-5-11-22)30-28(33)23-12-7-13-23/h3-6,8-11,23-26H,7,12-19H2,1-2H3,(H,30,33)/t24-,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]cyclobutanecarboxamide?
N-[(1S)-3-[(3aS,6aR)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclobutanecarboxamide has a molecular weight of 459.63 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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]cyclobutanecarboxamide is sourced from PubChem (CID 46888456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).