tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate

C28H45N3O4 — CID 57170667

IUPACtert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCCC(CC)C[C@H](NC(C)=O)[C@H]1[C@H](C(=O)N(C)C)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C28H45N3O4/c1-9-20(10-2)16-23(29-19(3)32)25-22(26(33)30(7)8)17-24(27(34)35-28(4,5)6)31(25)18-21-14-12-11-13-15-21/h11-15,20,22-25H,9-10,16-18H2,1-8H3,(H,29,32)/t22-,23+,24?,25-/m1/s1
InChIKeyDPXJNGFMMVMPFL-DVMHTGGUSA-N
MW487.69 g/mol
LogP4.01
Rot. Bonds10

About tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate

tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate (PubChem CID 57170667) has the molecular formula C28H45N3O4 and a molecular weight of 487.69 g/mol. Its IUPAC name is tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate
PubChem CID57170667
Molecular FormulaC28H45N3O4
Molecular Weight487.69 g/mol
Exact Mass487.34
IUPAC Nametert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCCC(CC)C[C@H](NC(C)=O)[C@H]1[C@H](C(=O)N(C)C)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C28H45N3O4/c1-9-20(10-2)16-23(29-19(3)32)25-22(26(33)30(7)8)17-24(27(34)35-28(4,5)6)31(25)18-21-14-12-11-13-15-21/h11-15,20,22-25H,9-10,16-18H2,1-8H3,(H,29,32)/t22-,23+,24?,25-/m1/s1
InChIKeyDPXJNGFMMVMPFL-DVMHTGGUSA-N
XLogP4.01
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate (CID 57170667) is tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate is CCC(CC)C[C@H](NC(C)=O)[C@H]1[C@H](C(=O)N(C)C)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate?
The InChIKey is DPXJNGFMMVMPFL-DVMHTGGUSA-N. The full InChI is InChI=1S/C28H45N3O4/c1-9-20(10-2)16-23(29-19(3)32)25-22(26(33)30(7)8)17-24(27(34)35-28(4,5)6)31(25)18-21-14-12-11-13-15-21/h11-15,20,22-25H,9-10,16-18H2,1-8H3,(H,29,32)/t22-,23+,24?,25-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate?
tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate has a molecular weight of 487.69 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 57170667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).