benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C35H47N5O6 — CID 68960161

IUPACbenzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C35H47N5O6/c1-22(2)18-27(36-32(42)25-12-14-26(15-13-25)38(5)6)33(43)39-17-16-29-31(39)30(41)20-40(29)34(44)28(19-23(3)4)37-35(45)46-21-24-10-8-7-9-11-24/h7-15,22-23,27-29,31H,16-21H2,1-6H3,(H,36,42)(H,37,45)
InChIKeyPPUGHIWGPDCSEW-UHFFFAOYSA-N
MW633.79 g/mol
LogP3.62
Rot. Bonds12

About benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 68960161) has the molecular formula C35H47N5O6 and a molecular weight of 633.79 g/mol. Its IUPAC name is benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID68960161
Molecular FormulaC35H47N5O6
Molecular Weight633.79 g/mol
Exact Mass633.35
IUPAC Namebenzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C35H47N5O6/c1-22(2)18-27(36-32(42)25-12-14-26(15-13-25)38(5)6)33(43)39-17-16-29-31(39)30(41)20-40(29)34(44)28(19-23(3)4)37-35(45)46-21-24-10-8-7-9-11-24/h7-15,22-23,27-29,31H,16-21H2,1-6H3,(H,36,42)(H,37,45)
InChIKeyPPUGHIWGPDCSEW-UHFFFAOYSA-N
XLogP3.62
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.79
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 68960159
benzyl N-[(2S)-1-[1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1-oxobutan-2-yl]carbamate
CID 68959448
benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate
CID 142850729
benzyl N-[(2S)-1-[(1R)-6-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-9-methyl-4-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142851039
4-(dimethylamino)-N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
CID 68891293
benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate
CID 142851047
N-[1-[4-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 68888466
N-[(2S)-1-[(6aS)-4-[(2S)-2-amino-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 68955773
2-methylpropyl 1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 68887727
1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
CID 68890255
N-[(2S)-1-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 58640222
N-[1-[4-(2-aminoacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 68960678

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 68960161) is benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is PPUGHIWGPDCSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O6/c1-22(2)18-27(36-32(42)25-12-14-26(15-13-25)38(5)6)33(43)39-17-16-29-31(39)30(41)20-40(29)34(44)28(19-23(3)4)37-35(45)46-21-24-10-8-7-9-11-24/h7-15,22-23,27-29,31H,16-21H2,1-6H3,(H,36,42)(H,37,45).
What are the key properties of benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 633.79 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 68960161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).