tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate

C23H30N8O7 — CID 11706419

IUPACtert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(N=[N+]=[N-])cc2O)C[C@H]1C(=O)N[C@@H]1CCN(CC(N)=O)C1=O
InChIInChI=1S/C23H30N8O7/c1-23(2,3)38-22(37)31-10-13(26-19(34)14-5-4-12(28-29-25)9-17(14)32)8-16(31)20(35)27-15-6-7-30(21(15)36)11-18(24)33/h4-5,9,13,15-16,32H,6-8,10-11H2,1-3H3,(H2,24,33)(H,26,34)(H,27,35)/t13-,15-,16+/m1/s1
InChIKeyXWMYGSOJMJQGSX-BMFZPTHFSA-N
MW530.54 g/mol
LogP0.64
Rot. Bonds7

About tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 11706419) has the molecular formula C23H30N8O7 and a molecular weight of 530.54 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID11706419
Molecular FormulaC23H30N8O7
Molecular Weight530.54 g/mol
Exact Mass530.22
IUPAC Nametert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(N=[N+]=[N-])cc2O)C[C@H]1C(=O)N[C@@H]1CCN(CC(N)=O)C1=O
InChIInChI=1S/C23H30N8O7/c1-23(2,3)38-22(37)31-10-13(26-19(34)14-5-4-12(28-29-25)9-17(14)32)8-16(31)20(35)27-15-6-7-30(21(15)36)11-18(24)33/h4-5,9,13,15-16,32H,6-8,10-11H2,1-3H3,(H2,24,33)(H,26,34)(H,27,35)/t13-,15-,16+/m1/s1
InChIKeyXWMYGSOJMJQGSX-BMFZPTHFSA-N
XLogP0.64
TPSA220.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate (CID 11706419) is tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(N=[N+]=[N-])cc2O)C[C@H]1C(=O)N[C@@H]1CCN(CC(N)=O)C1=O.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is XWMYGSOJMJQGSX-BMFZPTHFSA-N. The full InChI is InChI=1S/C23H30N8O7/c1-23(2,3)38-22(37)31-10-13(26-19(34)14-5-4-12(28-29-25)9-17(14)32)8-16(31)20(35)27-15-6-7-30(21(15)36)11-18(24)33/h4-5,9,13,15-16,32H,6-8,10-11H2,1-3H3,(H2,24,33)(H,26,34)(H,27,35)/t13-,15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 530.54 g/mol, XLogP of 0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(3R)-1-(2-amino-2-oxoethyl)-2-oxopyrrolidin-3-yl]carbamoyl]-4-[(4-azido-2-hydroxybenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11706419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).