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

C36H49N5O7 — CID 59540066

IUPACtert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(=O)N(Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1)Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H49N5O7/c1-24(42)39(22-25-12-16-27(17-13-25)37-31(43)29-10-8-20-40(29)33(45)47-35(2,3)4)23-26-14-18-28(19-15-26)38-32(44)30-11-9-21-41(30)34(46)48-36(5,6)7/h12-19,29-30H,8-11,20-23H2,1-7H3,(H,37,43)(H,38,44)/t29-,30-/m0/s1
InChIKeyPKRFTBPPMZHBOM-KYJUHHDHSA-N
MW663.82 g/mol
LogP5.91
Rot. Bonds8

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

tert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59540066) has the molecular formula C36H49N5O7 and a molecular weight of 663.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59540066
Molecular FormulaC36H49N5O7
Molecular Weight663.82 g/mol
Exact Mass663.36
IUPAC Nametert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(=O)N(Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1)Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H49N5O7/c1-24(42)39(22-25-12-16-27(17-13-25)37-31(43)29-10-8-20-40(29)33(45)47-35(2,3)4)23-26-14-18-28(19-15-26)38-32(44)30-11-9-21-41(30)34(46)48-36(5,6)7/h12-19,29-30H,8-11,20-23H2,1-7H3,(H,37,43)(H,38,44)/t29-,30-/m0/s1
InChIKeyPKRFTBPPMZHBOM-KYJUHHDHSA-N
XLogP5.91
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 59540066) is tert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(=O)N(Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1)Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PKRFTBPPMZHBOM-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H49N5O7/c1-24(42)39(22-25-12-16-27(17-13-25)37-31(43)29-10-8-20-40(29)33(45)47-35(2,3)4)23-26-14-18-28(19-15-26)38-32(44)30-11-9-21-41(30)34(46)48-36(5,6)7/h12-19,29-30H,8-11,20-23H2,1-7H3,(H,37,43)(H,38,44)/t29-,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 663.82 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[[acetyl-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59540066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).