N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide

C31H40N4O3 — CID 69146474

IUPACN-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide
SMILESCc1cccc(C)c1C(=O)N1C=C2CN(CC[C@H](NC(=O)C(C)N3CCOCC3)c3ccccc3)CC2C1
InChIInChI=1S/C31H40N4O3/c1-22-8-7-9-23(2)29(22)31(37)35-20-26-18-33(19-27(26)21-35)13-12-28(25-10-5-4-6-11-25)32-30(36)24(3)34-14-16-38-17-15-34/h4-11,20,24,27-28H,12-19,21H2,1-3H3,(H,32,36)/t24?,27?,28-/m0/s1
InChIKeyMLVMGMGBPRRLIM-NMPMCGMKSA-N
MW516.69 g/mol
LogP3.54
Rot. Bonds8

About N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide

N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide (PubChem CID 69146474) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide
PubChem CID69146474
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC NameN-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide
SMILESCc1cccc(C)c1C(=O)N1C=C2CN(CC[C@H](NC(=O)C(C)N3CCOCC3)c3ccccc3)CC2C1
InChIInChI=1S/C31H40N4O3/c1-22-8-7-9-23(2)29(22)31(37)35-20-26-18-33(19-27(26)21-35)13-12-28(25-10-5-4-6-11-25)32-30(36)24(3)34-14-16-38-17-15-34/h4-11,20,24,27-28H,12-19,21H2,1-3H3,(H,32,36)/t24?,27?,28-/m0/s1
InChIKeyMLVMGMGBPRRLIM-NMPMCGMKSA-N
XLogP3.54
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide?
The IUPAC name of N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide (CID 69146474) is N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide?
The canonical SMILES for N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide is Cc1cccc(C)c1C(=O)N1C=C2CN(CC[C@H](NC(=O)C(C)N3CCOCC3)c3ccccc3)CC2C1.
What is the InChIKey of N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide?
The InChIKey is MLVMGMGBPRRLIM-NMPMCGMKSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-22-8-7-9-23(2)29(22)31(37)35-20-26-18-33(19-27(26)21-35)13-12-28(25-10-5-4-6-11-25)32-30(36)24(3)34-14-16-38-17-15-34/h4-11,20,24,27-28H,12-19,21H2,1-3H3,(H,32,36)/t24?,27?,28-/m0/s1.
What are the key properties of N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide?
N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide has a molecular weight of 516.69 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-morpholin-4-ylpropanamide is sourced from PubChem (CID 69146474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).