tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate

C24H30N4O5S — CID 163226361

IUPACtert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(=O)O/N=C(/N)c1csc(CNC(=O)[C@@H]2C[C@H](c3ccccc3)CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H30N4O5S/c1-15(29)33-27-21(25)18-10-19(34-14-18)12-26-22(30)20-11-17(16-8-6-5-7-9-16)13-28(20)23(31)32-24(2,3)4/h5-10,14,17,20H,11-13H2,1-4H3,(H2,25,27)(H,26,30)/t17-,20-/m0/s1
InChIKeyDNRPPMQGHPYAFG-PXNSSMCTSA-N
MW486.59 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 163226361) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID163226361
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Nametert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCC(=O)O/N=C(/N)c1csc(CNC(=O)[C@@H]2C[C@H](c3ccccc3)CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H30N4O5S/c1-15(29)33-27-21(25)18-10-19(34-14-18)12-26-22(30)20-11-17(16-8-6-5-7-9-16)13-28(20)23(31)32-24(2,3)4/h5-10,14,17,20H,11-13H2,1-4H3,(H2,25,27)(H,26,30)/t17-,20-/m0/s1
InChIKeyDNRPPMQGHPYAFG-PXNSSMCTSA-N
XLogP3.34
TPSA123.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate (CID 163226361) is tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate is CC(=O)O/N=C(/N)c1csc(CNC(=O)[C@@H]2C[C@H](c3ccccc3)CN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is DNRPPMQGHPYAFG-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-15(29)33-27-21(25)18-10-19(34-14-18)12-26-22(30)20-11-17(16-8-6-5-7-9-16)13-28(20)23(31)32-24(2,3)4/h5-10,14,17,20H,11-13H2,1-4H3,(H2,25,27)(H,26,30)/t17-,20-/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[4-[(E)-N'-acetyloxycarbamimidoyl]thiophen-2-yl]methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 163226361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).