tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C25H39N5O4S — CID 73292698

IUPACtert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(=S)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCCc1cccnc1
InChIInChI=1S/C25H39N5O4S/c1-18(35)27-14-6-5-10-20(22(31)28-15-12-19-9-7-13-26-17-19)29-23(32)21-11-8-16-30(21)24(33)34-25(2,3)4/h7,9,13,17,20-21H,5-6,8,10-12,14-16H2,1-4H3,(H,27,35)(H,28,31)(H,29,32)/t20-,21-/m0/s1
InChIKeyQMJFHQQYBOQVFP-SFTDATJTSA-N
MW505.69 g/mol
LogP2.73
Rot. Bonds11

About tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 73292698) has the molecular formula C25H39N5O4S and a molecular weight of 505.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID73292698
Molecular FormulaC25H39N5O4S
Molecular Weight505.69 g/mol
Exact Mass505.27
IUPAC Nametert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(=S)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCCc1cccnc1
InChIInChI=1S/C25H39N5O4S/c1-18(35)27-14-6-5-10-20(22(31)28-15-12-19-9-7-13-26-17-19)29-23(32)21-11-8-16-30(21)24(33)34-25(2,3)4/h7,9,13,17,20-21H,5-6,8,10-12,14-16H2,1-4H3,(H,27,35)(H,28,31)(H,29,32)/t20-,21-/m0/s1
InChIKeyQMJFHQQYBOQVFP-SFTDATJTSA-N
XLogP2.73
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 73292698) is tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(=S)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCCc1cccnc1.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is QMJFHQQYBOQVFP-SFTDATJTSA-N. The full InChI is InChI=1S/C25H39N5O4S/c1-18(35)27-14-6-5-10-20(22(31)28-15-12-19-9-7-13-26-17-19)29-23(32)21-11-8-16-30(21)24(33)34-25(2,3)4/h7,9,13,17,20-21H,5-6,8,10-12,14-16H2,1-4H3,(H,27,35)(H,28,31)(H,29,32)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 505.69 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-6-(ethanethioylamino)-1-oxo-1-(2-pyridin-3-ylethylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 73292698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).