[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium

C35H50N7O7+ — CID 123537695

IUPAC[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium
SMILESCN=[N+]=NC1CCN(C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C35H49N7O7/c1-21(41(9)33(47)49-35(5,6)7)29(43)38-28(34(2,3)4)31(45)42-18-17-25(39-40-36-8)27(42)30(44)37-26(32(46)48-10)20-22-15-16-23-13-11-12-14-24(23)19-22/h11-16,19,21,25-28H,17-18,20H2,1-10H3,(H-,37,38,43,44)/p+1
InChIKeyIZLGNABCPWDQLB-UHFFFAOYSA-O
MW680.83 g/mol
LogP3.40
Rot. Bonds10

About [1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium

[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium (PubChem CID 123537695) has the molecular formula C35H50N7O7+ and a molecular weight of 680.83 g/mol. Its IUPAC name is [1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium.

Molecular Properties

Compound Name[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium
PubChem CID123537695
Molecular FormulaC35H50N7O7+
Molecular Weight680.83 g/mol
Exact Mass680.38
IUPAC Name[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium
SMILESCN=[N+]=NC1CCN(C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C35H49N7O7/c1-21(41(9)33(47)49-35(5,6)7)29(43)38-28(34(2,3)4)31(45)42-18-17-25(39-40-36-8)27(42)30(44)37-26(32(46)48-10)20-22-15-16-23-13-11-12-14-24(23)19-22/h11-16,19,21,25-28H,17-18,20H2,1-10H3,(H-,37,38,43,44)/p+1
InChIKeyIZLGNABCPWDQLB-UHFFFAOYSA-O
XLogP3.40
TPSA173.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.83
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-2-[(1-carboxy-2-naphthalen-2-ylethyl)carbamoyl]-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-3-yl]imino-iminoazanium
CID 118414871
[(3S,5S)-5-[(1-carboxy-2-naphthalen-2-ylethyl)carbamoyl]-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-3-yl]imino-iminoazanium
CID 90122477
(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 90141142
butyl (2S,3R)-2-[[(2S)-1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3-methylpyrrolidine-1-carboxylate
CID 118429218
tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-(naphthalen-1-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67476423
methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-ylbutanoate
CID 54267401
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoic acid;9H-fluoren-9-ylmethyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-3-[4-[[1-[(3S,5S)-5-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-3-yl]triazol-4-yl]methoxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methyl (2S)-2-[[(2S)-2-[[(2S,4S)-4-azido-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[[1-[(3S,5S)-5-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-3-yl]triazol-4-yl]methoxy]phenyl]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane
CID 158098102
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
CID 54206239
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
methyl 4-[[[2-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoate
CID 118323232
2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid
CID 77445117
tert-butyl (2S)-2-[[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230204

Frequently Asked Questions

What is the IUPAC name of [1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium?
The IUPAC name of [1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium (CID 123537695) is [1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium.
What is the SMILES notation for [1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium?
The canonical SMILES for [1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium is CN=[N+]=NC1CCN(C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)OC.
What is the InChIKey of [1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium?
The InChIKey is IZLGNABCPWDQLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H49N7O7/c1-21(41(9)33(47)49-35(5,6)7)29(43)38-28(34(2,3)4)31(45)42-18-17-25(39-40-36-8)27(42)30(44)37-26(32(46)48-10)20-22-15-16-23-13-11-12-14-24(23)19-22/h11-16,19,21,25-28H,17-18,20H2,1-10H3,(H-,37,38,43,44)/p+1.
What are the key properties of [1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium?
[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium has a molecular weight of 680.83 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-[(1-methoxy-3-naphthalen-2-yl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-3-yl]imino-methyliminoazanium is sourced from PubChem (CID 123537695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).