ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate

C22H34N2O5 — CID 10669075

IUPACethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
SMILESCCCCCNC(=O)CCCCC(NC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C22H34N2O5/c1-3-5-11-16-23-20(25)15-10-9-14-19(21(26)28-4-2)24-22(27)29-17-18-12-7-6-8-13-18/h6-8,12-13,19H,3-5,9-11,14-17H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyIAOMDZONTMBQFT-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.71
Rot. Bonds14

About ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate

ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 10669075) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Nameethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
PubChem CID10669075
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Nameethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
SMILESCCCCCNC(=O)CCCCC(NC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C22H34N2O5/c1-3-5-11-16-23-20(25)15-10-9-14-19(21(26)28-4-2)24-22(27)29-17-18-12-7-6-8-13-18/h6-8,12-13,19H,3-5,9-11,14-17H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyIAOMDZONTMBQFT-UHFFFAOYSA-N
XLogP3.71
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
CID 101042782
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
CID 102186503
benzyl N-[(2S)-6-(dodecanoylamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]carbamate
CID 155513711
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid
CID 67831339
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate (CID 10669075) is ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate is CCCCCNC(=O)CCCCC(NC(=O)OCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is IAOMDZONTMBQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-3-5-11-16-23-20(25)15-10-9-14-19(21(26)28-4-2)24-22(27)29-17-18-12-7-6-8-13-18/h6-8,12-13,19H,3-5,9-11,14-17H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate?
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 406.52 g/mol, XLogP of 3.71, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 10669075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).