tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate

C36H50N6O9 — CID 68550709

IUPACtert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCCC[C@H](NC(=O)C1CN(C(=O)OC(C)(C)C)CC1NC(=O)OCc1ccccc1)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C36H50N6O9/c1-7-14-26(30(44)32(46)37-19-28(43)40-29(33(47)41(5)6)24-17-12-9-13-18-24)38-31(45)25-20-42(35(49)51-36(2,3)4)21-27(25)39-34(48)50-22-23-15-10-8-11-16-23/h8-13,15-18,25-27,29-30,44H,7,14,19-22H2,1-6H3,(H,37,46)(H,38,45)(H,39,48)(H,40,43)/t25?,26-,27?,29-,30?/m0/s1
InChIKeyRKRFLVWDWYHKGG-USALQGBWSA-N
MW710.83 g/mol
LogP1.86
Rot. Bonds14

About tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate

tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate (PubChem CID 68550709) has the molecular formula C36H50N6O9 and a molecular weight of 710.83 g/mol. Its IUPAC name is tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
PubChem CID68550709
Molecular FormulaC36H50N6O9
Molecular Weight710.83 g/mol
Exact Mass710.36
IUPAC Nametert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCCC[C@H](NC(=O)C1CN(C(=O)OC(C)(C)C)CC1NC(=O)OCc1ccccc1)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C36H50N6O9/c1-7-14-26(30(44)32(46)37-19-28(43)40-29(33(47)41(5)6)24-17-12-9-13-18-24)38-31(45)25-20-42(35(49)51-36(2,3)4)21-27(25)39-34(48)50-22-23-15-10-8-11-16-23/h8-13,15-18,25-27,29-30,44H,7,14,19-22H2,1-6H3,(H,37,46)(H,38,45)(H,39,48)(H,40,43)/t25?,26-,27?,29-,30?/m0/s1
InChIKeyRKRFLVWDWYHKGG-USALQGBWSA-N
XLogP1.86
TPSA195.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.83
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 158921953
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 87495008
tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]carbamate;2-[[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;methane
CID 160791031
(2S)-2-amino-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methylsulfanyl-1-oxopentan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfanylpentanoyl]amino]acetic acid;hydrochloride
CID 160707930
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
(2S)-2-[[2-[[(1S)-3-amino-1,2-dihydroxyhexyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide;(2S)-2-[[2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxohexan-3-yl]carbamate;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;trihydrochloride
CID 157207060
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
tert-butyl 2-[[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetyl]amino]-2-phenylacetate
CID 20752683
(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
CID 87494188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate (CID 68550709) is tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate is CCC[C@H](NC(=O)C1CN(C(=O)OC(C)(C)C)CC1NC(=O)OCc1ccccc1)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The InChIKey is RKRFLVWDWYHKGG-USALQGBWSA-N. The full InChI is InChI=1S/C36H50N6O9/c1-7-14-26(30(44)32(46)37-19-28(43)40-29(33(47)41(5)6)24-17-12-9-13-18-24)38-31(45)25-20-42(35(49)51-36(2,3)4)21-27(25)39-34(48)50-22-23-15-10-8-11-16-23/h8-13,15-18,25-27,29-30,44H,7,14,19-22H2,1-6H3,(H,37,46)(H,38,45)(H,39,48)(H,40,43)/t25?,26-,27?,29-,30?/m0/s1.
What are the key properties of tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate has a molecular weight of 710.83 g/mol, XLogP of 1.86, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68550709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).