tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate

C27H45N3O5S — CID 58771903

IUPACtert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate
SMILESCCCN(CCCCN1CCN(C(=O)OC(C)(C)C)CCC1=O)[C@@H](C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H45N3O5S/c1-7-15-28(22(2)21-23-10-12-24(13-11-23)36(6,33)34)16-8-9-17-29-19-20-30(18-14-25(29)31)26(32)35-27(3,4)5/h10-13,22H,7-9,14-21H2,1-6H3/t22-/m0/s1
InChIKeyXFKSWTNYAPMMML-QFIPXVFZSA-N
MW523.74 g/mol
LogP3.98
Rot. Bonds11

About tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate (PubChem CID 58771903) has the molecular formula C27H45N3O5S and a molecular weight of 523.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate
PubChem CID58771903
Molecular FormulaC27H45N3O5S
Molecular Weight523.74 g/mol
Exact Mass523.31
IUPAC Nametert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate
SMILESCCCN(CCCCN1CCN(C(=O)OC(C)(C)C)CCC1=O)[C@@H](C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H45N3O5S/c1-7-15-28(22(2)21-23-10-12-24(13-11-23)36(6,33)34)16-8-9-17-29-19-20-30(18-14-25(29)31)26(32)35-27(3,4)5/h10-13,22H,7-9,14-21H2,1-6H3/t22-/m0/s1
InChIKeyXFKSWTNYAPMMML-QFIPXVFZSA-N
XLogP3.98
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.74
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-oxazepan-3-one
CID 10113142
4-[4-[1-(4-propan-2-ylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,4-diazepan-5-one
CID 69224336
tert-butyl 4-[2-[4-(4-methylsulfonylphenyl)-2-oxopiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949571
1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepan-2-one
CID 69225330
tert-butyl 4-decyl-3-oxopiperazine-1-carboxylate
CID 70137747
tert-butyl 4-methyl-4-[[2-(4-methylsulfonylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 141491131
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
tert-butyl 4-[[1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl-propylamino]methyl]piperidine-1-carboxylate;hydrochloride
CID 18352898
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949
tert-butyl 4-ethyl-4-[(4-methylsulfonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69264341
tert-butyl 4-[(4-methylsulfonylphenyl)-phenylmethylidene]piperidine-1-carboxylate
CID 151888152
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate (CID 58771903) is tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate is CCCN(CCCCN1CCN(C(=O)OC(C)(C)C)CCC1=O)[C@@H](C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is XFKSWTNYAPMMML-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H45N3O5S/c1-7-15-28(22(2)21-23-10-12-24(13-11-23)36(6,33)34)16-8-9-17-29-19-20-30(18-14-25(29)31)26(32)35-27(3,4)5/h10-13,22H,7-9,14-21H2,1-6H3/t22-/m0/s1.
What are the key properties of tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 523.74 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(2S)-1-(4-methylsulfonylphenyl)propan-2-yl]-propylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 58771903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).