tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate

C32H39N5O4S — CID 18337730

IUPACtert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NCC(=O)OC(C)(C)C)C(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C32H39N5O4S/c1-32(2,3)41-26(38)20-35-28(27(21-11-6-4-7-12-21)22-13-8-5-9-14-22)31(40)37-18-10-15-24(37)30(39)36-19-23-16-17-25(42-23)29(33)34/h4-9,11-14,16-17,24,27-28,35H,10,15,18-20H2,1-3H3,(H3,33,34)(H,36,39)
InChIKeySEBWLWGALCURRF-UHFFFAOYSA-N
MW589.76 g/mol
LogP3.77
Rot. Bonds11

About tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate

tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate (PubChem CID 18337730) has the molecular formula C32H39N5O4S and a molecular weight of 589.76 g/mol. Its IUPAC name is tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
PubChem CID18337730
Molecular FormulaC32H39N5O4S
Molecular Weight589.76 g/mol
Exact Mass589.27
IUPAC Nametert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NCC(=O)OC(C)(C)C)C(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C32H39N5O4S/c1-32(2,3)41-26(38)20-35-28(27(21-11-6-4-7-12-21)22-13-8-5-9-14-22)31(40)37-18-10-15-24(37)30(39)36-19-23-16-17-25(42-23)29(33)34/h4-9,11-14,16-17,24,27-28,35H,10,15,18-20H2,1-3H3,(H3,33,34)(H,36,39)
InChIKeySEBWLWGALCURRF-UHFFFAOYSA-N
XLogP3.77
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.76
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate (CID 18337730) is tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate is [H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NCC(=O)OC(C)(C)C)C(c2ccccc2)c2ccccc2)s1.
What is the InChIKey of tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?
The InChIKey is SEBWLWGALCURRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4S/c1-32(2,3)41-26(38)20-35-28(27(21-11-6-4-7-12-21)22-13-8-5-9-14-22)31(40)37-18-10-15-24(37)30(39)36-19-23-16-17-25(42-23)29(33)34/h4-9,11-14,16-17,24,27-28,35H,10,15,18-20H2,1-3H3,(H3,33,34)(H,36,39).
What are the key properties of tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate?
tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate has a molecular weight of 589.76 g/mol, XLogP of 3.77, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate is sourced from PubChem (CID 18337730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).