tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

C22H35N3O5 — CID 18032187

IUPACtert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O5/c1-6-7-11-14-23-19(27)18(16-12-9-8-10-13-16)25(5)20(28)17(15-26)24-21(29)30-22(2,3)4/h8-10,12-13,17-18,26H,6-7,11,14-15H2,1-5H3,(H,23,27)(H,24,29)
InChIKeyAQGOFSMEIYHTJU-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.38
Rot. Bonds10

About tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18032187) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18032187
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Nametert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O5/c1-6-7-11-14-23-19(27)18(16-12-9-8-10-13-16)25(5)20(28)17(15-26)24-21(29)30-22(2,3)4/h8-10,12-13,17-18,26H,6-7,11,14-15H2,1-5H3,(H,23,27)(H,24,29)
InChIKeyAQGOFSMEIYHTJU-UHFFFAOYSA-N
XLogP2.38
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035892
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18054985
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037600
tert-butyl N-[1-[tert-butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035382
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043677
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035757
tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049437
tert-butyl N-[2-[[2-(butylamino)-2-oxo-1-phenylethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015085
tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate
CID 18056982
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066537
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036612
tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032862

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18032187) is tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1ccccc1)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is AQGOFSMEIYHTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-6-7-11-14-23-19(27)18(16-12-9-8-10-13-16)25(5)20(28)17(15-26)24-21(29)30-22(2,3)4/h8-10,12-13,17-18,26H,6-7,11,14-15H2,1-5H3,(H,23,27)(H,24,29).
What are the key properties of tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-1-[methyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).