[(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

C33H46N7O7+ — CID 118414871

IUPAC[(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
SMILESCC(C(=O)NC(C(=O)N1CC[C@@H](N=[N+]=N)[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)40-16-15-23(37-38-34)25(40)28(42)35-24(30(44)45)18-20-13-14-21-11-9-10-12-22(21)17-20/h9-14,17,19,23-26,34H,15-16,18H2,1-8H3,(H2-,35,36,41,42,44,45)/p+1/t19?,23-,24?,25+,26?/m1/s1
InChIKeyBAIZMAJTWKFOLT-YIOZNIMCSA-O
MW652.77 g/mol
LogP3.26
Rot. Bonds10

About [(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

[(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 (PubChem CID 118414871) has the molecular formula C33H46N7O7+ and a molecular weight of 652.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118414871
Molecular FormulaC33H46N7O7+
Molecular Weight652.77 g/mol
Exact Mass652.35
IUPAC Name[(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
SMILESCC(C(=O)NC(C(=O)N1CC[C@@H](N=[N+]=N)[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)40-16-15-23(37-38-34)25(40)28(42)35-24(30(44)45)18-20-13-14-21-11-9-10-12-22(21)17-20/h9-14,17,19,23-26,34H,15-16,18H2,1-8H3,(H2-,35,36,41,42,44,45)/p+1/t19?,23-,24?,25+,26?/m1/s1
InChIKeyBAIZMAJTWKFOLT-YIOZNIMCSA-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

[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
[(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
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 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
tert-butyl (2S)-2-[[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230213
tert-butyl (2S)-2-[[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230204
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
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
benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67606716
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
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 167069743

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C(=O)NC(C(=O)N1CC[C@@H](N=[N+]=N)[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 [(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?
The InChIKey is BAIZMAJTWKFOLT-YIOZNIMCSA-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)40-16-15-23(37-38-34)25(40)28(42)35-24(30(44)45)18-20-13-14-21-11-9-10-12-22(21)17-20/h9-14,17,19,23-26,34H,15-16,18H2,1-8H3,(H2-,35,36,41,42,44,45)/p+1/t19?,23-,24?,25+,26?/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 118414871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).