benzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate

C26H29N3O4 — CID 70059350

IUPACbenzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate
SMILESO=Cn1cc(C[C@H](NC(=O)N2CCCCCC2)C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C26H29N3O4/c30-19-29-17-21(22-12-6-7-13-24(22)29)16-23(25(31)33-18-20-10-4-3-5-11-20)27-26(32)28-14-8-1-2-9-15-28/h3-7,10-13,17,19,23H,1-2,8-9,14-16,18H2,(H,27,32)/t23-/m0/s1
InChIKeyYONUTGNVWKKOCL-QHCPKHFHSA-N
MW447.54 g/mol
LogP3.92
Rot. Bonds7

About benzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate

benzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate (PubChem CID 70059350) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is benzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate
PubChem CID70059350
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Namebenzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate
SMILESO=Cn1cc(C[C@H](NC(=O)N2CCCCCC2)C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C26H29N3O4/c30-19-29-17-21(22-12-6-7-13-24(22)29)16-23(25(31)33-18-20-10-4-3-5-11-20)27-26(32)28-14-8-1-2-9-15-28/h3-7,10-13,17,19,23H,1-2,8-9,14-16,18H2,(H,27,32)/t23-/m0/s1
InChIKeyYONUTGNVWKKOCL-QHCPKHFHSA-N
XLogP3.92
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate
CID 54377577
(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate
CID 10722631
tert-butyl 4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 14723522
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
N-phenylmethoxyazepane-1-carboxamide
CID 112689523
ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 10668806
benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69247683
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (2R)-3-[1-(2-ethoxy-2-oxoethyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131717763

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate?
The IUPAC name of benzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate (CID 70059350) is benzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate is O=Cn1cc(C[C@H](NC(=O)N2CCCCCC2)C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of benzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate?
The InChIKey is YONUTGNVWKKOCL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29N3O4/c30-19-29-17-21(22-12-6-7-13-24(22)29)16-23(25(31)33-18-20-10-4-3-5-11-20)27-26(32)28-14-8-1-2-9-15-28/h3-7,10-13,17,19,23H,1-2,8-9,14-16,18H2,(H,27,32)/t23-/m0/s1.
What are the key properties of benzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate?
benzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate has a molecular weight of 447.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(azepane-1-carbonylamino)-3-(1-formylindol-3-yl)propanoate is sourced from PubChem (CID 70059350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).