tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H45N3O5 — CID 18035757

IUPACtert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(CC)cc1)N(CCCC)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H45N3O5/c1-7-10-12-17-28-24(32)23(21-15-13-20(9-3)14-16-21)30(18-11-8-2)25(33)22(19-31)29-26(34)35-27(4,5)6/h13-16,22-23,31H,7-12,17-19H2,1-6H3,(H,28,32)(H,29,34)
InChIKeyCRTXYBGAIZNSHX-UHFFFAOYSA-N
MW491.67 g/mol
LogP4.11
Rot. Bonds14

About tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035757) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18035757
Molecular FormulaC27H45N3O5
Molecular Weight491.67 g/mol
Exact Mass491.34
IUPAC Nametert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(CC)cc1)N(CCCC)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H45N3O5/c1-7-10-12-17-28-24(32)23(21-15-13-20(9-3)14-16-21)30(18-11-8-2)25(33)22(19-31)29-26(34)35-27(4,5)6/h13-16,22-23,31H,7-12,17-19H2,1-6H3,(H,28,32)(H,29,34)
InChIKeyCRTXYBGAIZNSHX-UHFFFAOYSA-N
XLogP4.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032620
methyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18036907
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036323
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049152
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-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217759
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037466
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068247
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037600
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028632
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18037872
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035757) is tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(CC)cc1)N(CCCC)C(=O)C(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is CRTXYBGAIZNSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O5/c1-7-10-12-17-28-24(32)23(21-15-13-20(9-3)14-16-21)30(18-11-8-2)25(33)22(19-31)29-26(34)35-27(4,5)6/h13-16,22-23,31H,7-12,17-19H2,1-6H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 491.67 g/mol, XLogP of 4.11, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).