[(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

C33H46N7O7+ — CID 90122477

IUPAC[(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
SMILESCC(C(=O)NC(C(=O)N1C[C@@H](N=[N+]=N)C[C@H]1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)O)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H45N7O7/c1-19(39(8)31(46)47-33(5,6)7)27(41)36-26(32(2,3)4)29(43)40-18-23(37-38-34)17-25(40)28(42)35-24(30(44)45)16-20-13-14-21-11-9-10-12-22(21)15-20/h9-15,19,23-26,34H,16-18H2,1-8H3,(H2-,35,36,41,42,44,45)/p+1/t19?,23-,24?,25-,26?/m0/s1
InChIKeyCNLWPCCQHDJEAE-WCWOKTKGSA-O
MW652.77 g/mol
LogP3.26
Rot. Bonds10

About [(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

[(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 (PubChem CID 90122477) has the molecular formula C33H46N7O7+ and a molecular weight of 652.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90122477
Molecular FormulaC33H46N7O7+
Molecular Weight652.77 g/mol
Exact Mass652.35
IUPAC Name[(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
SMILESCC(C(=O)NC(C(=O)N1C[C@@H](N=[N+]=N)C[C@H]1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)O)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H45N7O7/c1-19(39(8)31(46)47-33(5,6)7)27(41)36-26(32(2,3)4)29(43)40-18-23(37-38-34)17-25(40)28(42)35-24(30(44)45)16-20-13-14-21-11-9-10-12-22(21)15-20/h9-15,19,23-26,34H,16-18H2,1-8H3,(H2-,35,36,41,42,44,45)/p+1/t19?,23-,24?,25-,26?/m0/s1
InChIKeyCNLWPCCQHDJEAE-WCWOKTKGSA-O
XLogP3.26
TPSA195.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.77
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
[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
(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
(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
tert-butyl N-[1-[[1-[4-[4-[2-[[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123622466
(2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 160635708
tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123499472
4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]oxymethyl]benzoic acid
CID 118129111
4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 118497911
tert-butyl N-[(2S)-1-[[1-[(4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126725333
(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methoxycarbonyl-4-oxobutyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 161087769
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C(=O)NC(C(=O)N1C[C@@H](N=[N+]=N)C[C@H]1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)O)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is CNLWPCCQHDJEAE-WCWOKTKGSA-O. The full InChI is InChI=1S/C33H45N7O7/c1-19(39(8)31(46)47-33(5,6)7)27(41)36-26(32(2,3)4)29(43)40-18-23(37-38-34)17-25(40)28(42)35-24(30(44)45)16-20-13-14-21-11-9-10-12-22(21)15-20/h9-15,19,23-26,34H,16-18H2,1-8H3,(H2-,35,36,41,42,44,45)/p+1/t19?,23-,24?,25-,26?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 652.77 g/mol, XLogP of 3.26, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90122477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).