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

C26H35N3O4 — CID 59123920

IUPACtert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCNCC1
InChIInChI=1S/C26H35N3O4/c1-26(2,3)33-25(31)28-23(24(30)29-16-7-14-27-15-17-29)18-20-10-12-22(13-11-20)32-19-21-8-5-4-6-9-21/h4-6,8-13,23,27H,7,14-19H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyWXBRVUVVHKASGA-QHCPKHFHSA-N
MW453.58 g/mol
LogP3.52
Rot. Bonds7

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

tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (PubChem CID 59123920) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
PubChem CID59123920
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nametert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCNCC1
InChIInChI=1S/C26H35N3O4/c1-26(2,3)33-25(31)28-23(24(30)29-16-7-14-27-15-17-29)18-20-10-12-22(13-11-20)32-19-21-8-5-4-6-9-21/h4-6,8-13,23,27H,7,14-19H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyWXBRVUVVHKASGA-QHCPKHFHSA-N
XLogP3.52
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]benzoic acid
CID 10322708
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
tert-butyl N-[(2R)-1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 42562034
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70061106
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-3-[4-[4-(3-amino-3-oxo-2-phenylmethoxypropyl)phenoxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69113426
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (CID 59123920) is tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCNCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The InChIKey is WXBRVUVVHKASGA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-26(2,3)33-25(31)28-23(24(30)29-16-7-14-27-15-17-29)18-20-10-12-22(13-11-20)32-19-21-8-5-4-6-9-21/h4-6,8-13,23,27H,7,14-19H2,1-3H3,(H,28,31)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 453.58 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 59123920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).