tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate

C22H35N3O3 — CID 52854706

IUPACtert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C22H35N3O3/c1-18(23-21(27)28-22(2,3)4)20(26)25-15-9-14-24(16-17-25)13-8-12-19-10-6-5-7-11-19/h5-7,10-11,18H,8-9,12-17H2,1-4H3,(H,23,27)/t18-/m1/s1
InChIKeyLQONVDJMTMSEJJ-GOSISDBHSA-N
MW389.54 g/mol
LogP3.07
Rot. Bonds6

About tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate (PubChem CID 52854706) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate
PubChem CID52854706
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C22H35N3O3/c1-18(23-21(27)28-22(2,3)4)20(26)25-15-9-14-24(16-17-25)13-8-12-19-10-6-5-7-11-19/h5-7,10-11,18H,8-9,12-17H2,1-4H3,(H,23,27)/t18-/m1/s1
InChIKeyLQONVDJMTMSEJJ-GOSISDBHSA-N
XLogP3.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate with MolForge

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Related Compounds

2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 75449499
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
CID 69432098
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624
tert-butyl N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56571966
tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 91439615
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 72842623
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[(2S)-1-[6-hydroxy-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]-1,4-diazepan-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 139822148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate (CID 52854706) is tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCN(CCCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate?
The InChIKey is LQONVDJMTMSEJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-18(23-21(27)28-22(2,3)4)20(26)25-15-9-14-24(16-17-25)13-8-12-19-10-6-5-7-11-19/h5-7,10-11,18H,8-9,12-17H2,1-4H3,(H,23,27)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate has a molecular weight of 389.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 52854706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).