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

C33H43N5O6 — CID 68959448

IUPACbenzyl 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
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C2C1CCN2C(=O)[C@H](CC(C)C)NC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C33H43N5O6/c1-6-25(35-33(43)44-20-22-10-8-7-9-11-22)31(41)38-19-28(39)29-27(38)16-17-37(29)32(42)26(18-21(2)3)34-30(40)23-12-14-24(15-13-23)36(4)5/h7-15,21,25-27,29H,6,16-20H2,1-5H3,(H,34,40)(H,35,43)/t25-,26-,27?,29?/m0/s1
InChIKeyBFGPKTPLXNSVTP-HFBGJGPYSA-N
MW605.74 g/mol
LogP2.98
Rot. Bonds11

About 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

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 (PubChem CID 68959448) has the molecular formula C33H43N5O6 and a molecular weight of 605.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID68959448
Molecular FormulaC33H43N5O6
Molecular Weight605.74 g/mol
Exact Mass605.32
IUPAC Namebenzyl 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
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C2C1CCN2C(=O)[C@H](CC(C)C)NC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C33H43N5O6/c1-6-25(35-33(43)44-20-22-10-8-7-9-11-22)31(41)38-19-28(39)29-27(38)16-17-37(29)32(42)26(18-21(2)3)34-30(40)23-12-14-24(15-13-23)36(4)5/h7-15,21,25-27,29H,6,16-20H2,1-5H3,(H,34,40)(H,35,43)/t25-,26-,27?,29?/m0/s1
InChIKeyBFGPKTPLXNSVTP-HFBGJGPYSA-N
XLogP2.98
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.74
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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
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
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-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-[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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C2C1CCN2C(=O)[C@H](CC(C)C)NC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is BFGPKTPLXNSVTP-HFBGJGPYSA-N. The full InChI is InChI=1S/C33H43N5O6/c1-6-25(35-33(43)44-20-22-10-8-7-9-11-22)31(41)38-19-28(39)29-27(38)16-17-37(29)32(42)26(18-21(2)3)34-30(40)23-12-14-24(15-13-23)36(4)5/h7-15,21,25-27,29H,6,16-20H2,1-5H3,(H,34,40)(H,35,43)/t25-,26-,27?,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.74 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68959448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).