tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate

C39H51N3O8 — CID 58209626

IUPACtert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)CCC(=O)c1ccc(CCc2ccc(C(=O)CNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C39H51N3O8/c1-38(2,3)49-36(47)41-23-7-9-30(41)33(44)22-21-32(43)28-17-13-26(14-18-28)11-12-27-15-19-29(20-16-27)34(45)25-40-35(46)31-10-8-24-42(31)37(48)50-39(4,5)6/h13-20,30-31H,7-12,21-25H2,1-6H3,(H,40,46)/t30-,31-/m0/s1
InChIKeyCWSMPBPISVJZOB-CONSDPRKSA-N
MW689.85 g/mol
LogP6.10
Rot. Bonds12

About tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate (PubChem CID 58209626) has the molecular formula C39H51N3O8 and a molecular weight of 689.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate
PubChem CID58209626
Molecular FormulaC39H51N3O8
Molecular Weight689.85 g/mol
Exact Mass689.37
IUPAC Nametert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)CCC(=O)c1ccc(CCc2ccc(C(=O)CNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C39H51N3O8/c1-38(2,3)49-36(47)41-23-7-9-30(41)33(44)22-21-32(43)28-17-13-26(14-18-28)11-12-27-15-19-29(20-16-27)34(45)25-40-35(46)31-10-8-24-42(31)37(48)50-39(4,5)6/h13-20,30-31H,7-12,21-25H2,1-6H3,(H,40,46)/t30-,31-/m0/s1
InChIKeyCWSMPBPISVJZOB-CONSDPRKSA-N
XLogP6.10
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.85
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrrolidine-2-carboxylic acid amide
CID 44386286
Boc-D-Val-Gly-Aib-D-Val-D-Val-D-aIle-Aib-D-Bpa-D-Val-Aib-OMe
CID 46883743
(5S,8S,11R,18S)-5-(3-amino-3-oxopropyl)-11-[(4-benzoylphenyl)methyl]-8-(cyclohexylmethyl)-3,6,9,12,20-pentaoxo-2,21-dioxa-4,7,10,13,19,25-hexazabicyclo[20.2.1]pentacosane-18-carboxamide
CID 124037308
N-[(2S)-3-(4-benzoylphenyl)-1-[[6-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hex-5-ynamide
CID 45268946
N-[(2S)-3-(4-benzoylphenyl)-1-[(2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]hex-5-ynamide
CID 45273212
Bz-Phe-Leu-Pro-Lys(Boc)-NH2
CID 134528638
4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-N-[(2R)-3-methyl-1-oxo-1-[(2R)-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide
CID 44366666
(3R,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-butyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
CID 124037311
(3R,9S,12E,16S)-9-(3-amino-3-oxopropyl)-3-[(4-benzoylphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicos-12-ene-16-carboxamide
CID 124037312
Boc-Arg-Ala-D-Phe-Phe-D-Pro-Pro-Nle-NH2
CID 14991661
N-[(2S)-3-(4-benzoylphenyl)-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamic acid tert-butyl ester
CID 24747275
(2S)-N-[(E,3S,4S)-4-methyl-1-phenylhex-1-en-3-yl]-1-phenacylpyrrolidine-2-carboxamide
CID 44331712

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate (CID 58209626) is tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)CCC(=O)c1ccc(CCc2ccc(C(=O)CNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate?
The InChIKey is CWSMPBPISVJZOB-CONSDPRKSA-N. The full InChI is InChI=1S/C39H51N3O8/c1-38(2,3)49-36(47)41-23-7-9-30(41)33(44)22-21-32(43)28-17-13-26(14-18-28)11-12-27-15-19-29(20-16-27)34(45)25-40-35(46)31-10-8-24-42(31)37(48)50-39(4,5)6/h13-20,30-31H,7-12,21-25H2,1-6H3,(H,40,46)/t30-,31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate has a molecular weight of 689.85 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[4-[2-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-4-oxobutanoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58209626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).