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

C38H50N4O8 — CID 77193252

IUPACtert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCC(=O)c1ccc(CCc2ccc(C(=O)CNC(=O)C3CCCN3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C38H50N4O8/c1-37(2,3)49-35(47)41-21-7-9-29(41)33(45)39-23-31(43)27-17-13-25(14-18-27)11-12-26-15-19-28(20-16-26)32(44)24-40-34(46)30-10-8-22-42(30)36(48)50-38(4,5)6/h13-20,29-30H,7-12,21-24H2,1-6H3,(H,39,45)(H,40,46)
InChIKeyYVIADTRNHMRHCY-UHFFFAOYSA-N
MW690.84 g/mol
LogP4.87
Rot. Bonds11

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

tert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 77193252) has the molecular formula C38H50N4O8 and a molecular weight of 690.84 g/mol. Its IUPAC name is tert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID77193252
Molecular FormulaC38H50N4O8
Molecular Weight690.84 g/mol
Exact Mass690.36
IUPAC Nametert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCC(=O)c1ccc(CCc2ccc(C(=O)CNC(=O)C3CCCN3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C38H50N4O8/c1-37(2,3)49-35(47)41-21-7-9-29(41)33(45)39-23-31(43)27-17-13-25(14-18-27)11-12-26-15-19-28(20-16-26)32(44)24-40-34(46)30-10-8-22-42(30)36(48)50-38(4,5)6/h13-20,29-30H,7-12,21-24H2,1-6H3,(H,39,45)(H,40,46)
InChIKeyYVIADTRNHMRHCY-UHFFFAOYSA-N
XLogP4.87
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.84
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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Gramicidin C
CID 3851247
N-((S)-1-((3aR,6aS)-4-benzoyl-6-oxohexahydropyrrolo[3,2-b]pyrrol-1(2H)-yl)-4-methyl-1-oxopentan-2-yl)-4-tert-butylbenzamide
CID 11191320
US9243038, 6b (trans olefin)
CID 71475842
(3R,6S,9S,12E,16S)-9-(4-Aminobutyl)-3-[(4-benzoylphenyl)methyl]-6-(cyclohexylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentaazacycloeicos-12-ene-16-carboxamide
CID 91758793
cyclo-(Pro-Pro-Phe-Phe-Leu-Ile-Ile-Leu-Val)
CID 10011321
Cyclolinopeptide A
CID 20407213
cyclo[Ile-D-Leu-Leu-DL-Pro-DL-Pro-Phe-D-Phe-Leu-Val]
CID 131752420
{(S)-1-[(R)-1-(8-Dimethylcarbamoyl-octylcarbamoyl)-1-methyl-2-phenyl-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 10555683
Boc-D-Val-Gly-Aib-D-Val-D-Val-D-aIle-Aib-D-Bpa-D-Val-Aib-OMe
CID 46883743
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxo-1-pyrrolidin-1-ylheptan-3-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 118723834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 77193252) is tert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCC(=O)c1ccc(CCc2ccc(C(=O)CNC(=O)C3CCCN3C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YVIADTRNHMRHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O8/c1-37(2,3)49-35(47)41-21-7-9-29(41)33(45)39-23-31(43)27-17-13-25(14-18-27)11-12-26-15-19-28(20-16-26)32(44)24-40-34(46)30-10-8-22-42(30)36(48)50-38(4,5)6/h13-20,29-30H,7-12,21-24H2,1-6H3,(H,39,45)(H,40,46).
What are the key properties of tert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 690.84 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[4-[2-[4-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]ethyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 77193252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).