tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate

C36H54N4O11S — CID 123683393

IUPACtert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate
SMILESCC(C)(C)OC(=O)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H]1CCN1C(=O)[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C36H54N4O11S/c1-34(2,3)29(39-30(43)25(21-28(42)51-36(7,8)9)38-33(46)49-22-23-14-12-11-13-15-23)32(45)40-18-16-26(40)31(44)37-24(17-19-52(10,47)48)20-27(41)50-35(4,5)6/h11-15,17,19,24-26,29H,16,18,20-22H2,1-10H3,(H,37,44)(H,38,46)(H,39,43)/t24-,25+,26-,29+/m1/s1
InChIKeyZDMWAFQWNCAOMI-KGWIZABPSA-N
MW750.91 g/mol
LogP2.92
Rot. Bonds14

About tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate

tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate (PubChem CID 123683393) has the molecular formula C36H54N4O11S and a molecular weight of 750.91 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate
PubChem CID123683393
Molecular FormulaC36H54N4O11S
Molecular Weight750.91 g/mol
Exact Mass750.35
IUPAC Nametert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate
SMILESCC(C)(C)OC(=O)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H]1CCN1C(=O)[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C36H54N4O11S/c1-34(2,3)29(39-30(43)25(21-28(42)51-36(7,8)9)38-33(46)49-22-23-14-12-11-13-15-23)32(45)40-18-16-26(40)31(44)37-24(17-19-52(10,47)48)20-27(41)50-35(4,5)6/h11-15,17,19,24-26,29H,16,18,20-22H2,1-10H3,(H,37,44)(H,38,46)(H,39,43)/t24-,25+,26-,29+/m1/s1
InChIKeyZDMWAFQWNCAOMI-KGWIZABPSA-N
XLogP2.92
TPSA203.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.91
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (E,3S)-3-[[(2R)-1-[3,3-dimethyl-2-(quinoline-2-carbonylamino)butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate
CID 134419634
tert-butyl (4S)-5-[[(2S)-3-methyl-1-[[(E,3S)-5-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-5-oxopent-1-en-3-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-prop-1-en-2-yloxybutanoyl]amino]pentanoate
CID 88965788
tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate
CID 135202094
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
tert-butyl (E,3S)-6-oxo-6-phenyl-3-(phenylmethoxycarbonylamino)hex-4-enoate
CID 45379734
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
benzyl N-[(2R)-4-amino-1-[[(2R,3R)-4-[2-(tert-butylcarbamoyl)azetidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 70050286
tert-butyl (E,3S)-5-(benzenesulfonyl)-3-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-quinolin-2-ylbutanoyl]amino]butanoyl]amino]pent-4-enoate
CID 129067283
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
tert-butyl (3R)-4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 69075784

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate?
The IUPAC name of tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate (CID 123683393) is tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate?
The canonical SMILES for tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate is CC(C)(C)OC(=O)C[C@@H](C=CS(C)(=O)=O)NC(=O)[C@H]1CCN1C(=O)[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate?
The InChIKey is ZDMWAFQWNCAOMI-KGWIZABPSA-N. The full InChI is InChI=1S/C36H54N4O11S/c1-34(2,3)29(39-30(43)25(21-28(42)51-36(7,8)9)38-33(46)49-22-23-14-12-11-13-15-23)32(45)40-18-16-26(40)31(44)37-24(17-19-52(10,47)48)20-27(41)50-35(4,5)6/h11-15,17,19,24-26,29H,16,18,20-22H2,1-10H3,(H,37,44)(H,38,46)(H,39,43)/t24-,25+,26-,29+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate?
tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate has a molecular weight of 750.91 g/mol, XLogP of 2.92, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2R)-1-[(2R)-3,3-dimethyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]azetidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoate is sourced from PubChem (CID 123683393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).