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

C36H46N4O8 — CID 89488808

IUPACtert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC(=O)c1ccc(-c2ccc(C(=O)CNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C36H46N4O8/c1-35(2,3)47-33(45)39-19-7-9-27(39)31(43)37-21-29(41)25-15-11-23(12-16-25)24-13-17-26(18-14-24)30(42)22-38-32(44)28-10-8-20-40(28)34(46)48-36(4,5)6/h11-18,27-28H,7-10,19-22H2,1-6H3,(H,37,43)(H,38,44)/t27-,28-/m0/s1
InChIKeyZTKCWGAPSCVSEC-NSOVKSMOSA-N
MW662.78 g/mol
LogP4.75
Rot. Bonds9

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

tert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 89488808) has the molecular formula C36H46N4O8 and a molecular weight of 662.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID89488808
Molecular FormulaC36H46N4O8
Molecular Weight662.78 g/mol
Exact Mass662.33
IUPAC Nametert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC(=O)c1ccc(-c2ccc(C(=O)CNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C36H46N4O8/c1-35(2,3)47-33(45)39-19-7-9-27(39)31(43)37-21-29(41)25-15-11-23(12-16-25)24-13-17-26(18-14-24)30(42)22-38-32(44)28-10-8-20-40(28)34(46)48-36(4,5)6/h11-18,27-28H,7-10,19-22H2,1-6H3,(H,37,43)(H,38,44)/t27-,28-/m0/s1
InChIKeyZTKCWGAPSCVSEC-NSOVKSMOSA-N
XLogP4.75
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.78
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 89488808) is tert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC(=O)c1ccc(-c2ccc(C(=O)CNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZTKCWGAPSCVSEC-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H46N4O8/c1-35(2,3)47-33(45)39-19-7-9-27(39)31(43)37-21-29(41)25-15-11-23(12-16-25)24-13-17-26(18-14-24)30(42)22-38-32(44)28-10-8-20-40(28)34(46)48-36(4,5)6/h11-18,27-28H,7-10,19-22H2,1-6H3,(H,37,43)(H,38,44)/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 662.78 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[4-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]acetyl]phenyl]phenyl]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 89488808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).