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

C40H49N5O6 — CID 142851039

IUPACbenzyl 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
SMILESCC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2C(C)C1C(=O)CN2C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C40H49N5O6/c1-26(2)22-32(41-37(47)30-16-18-31(19-17-30)43(4)5)38(48)44-21-20-34-27(3)36(44)35(46)24-45(34)39(49)33(23-28-12-8-6-9-13-28)42-40(50)51-25-29-14-10-7-11-15-29/h6-19,26-27,32-34,36H,20-25H2,1-5H3,(H,41,47)(H,42,50)/t27?,32-,33-,34+,36?/m0/s1
InChIKeyZEMXXNLHWABACC-IAJIQPFBSA-N
MW695.86 g/mol
LogP4.45
Rot. Bonds12

About 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

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 (PubChem CID 142851039) has the molecular formula C40H49N5O6 and a molecular weight of 695.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID142851039
Molecular FormulaC40H49N5O6
Molecular Weight695.86 g/mol
Exact Mass695.37
IUPAC Namebenzyl 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
SMILESCC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2C(C)C1C(=O)CN2C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C40H49N5O6/c1-26(2)22-32(41-37(47)30-16-18-31(19-17-30)43(4)5)38(48)44-21-20-34-27(3)36(44)35(46)24-45(34)39(49)33(23-28-12-8-6-9-13-28)42-40(50)51-25-29-14-10-7-11-15-29/h6-19,26-27,32-34,36H,20-25H2,1-5H3,(H,41,47)(H,42,50)/t27?,32-,33-,34+,36?/m0/s1
InChIKeyZEMXXNLHWABACC-IAJIQPFBSA-N
XLogP4.45
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.86
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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-[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-[(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
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
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
4-(dimethylamino)-N-[1-[4-(furan-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 68887945
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
4-(dimethylamino)-N-[4-methyl-1-oxo-1-[6-oxo-4-(4-phenoxybenzoyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
CID 68957778

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2C(C)C1C(=O)CN2C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZEMXXNLHWABACC-IAJIQPFBSA-N. The full InChI is InChI=1S/C40H49N5O6/c1-26(2)22-32(41-37(47)30-16-18-31(19-17-30)43(4)5)38(48)44-21-20-34-27(3)36(44)35(46)24-45(34)39(49)33(23-28-12-8-6-9-13-28)42-40(50)51-25-29-14-10-7-11-15-29/h6-19,26-27,32-34,36H,20-25H2,1-5H3,(H,41,47)(H,42,50)/t27?,32-,33-,34+,36?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 695.86 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142851039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).