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

C25H37N3O6 — CID 18034017

IUPACtert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCCC)N(CCO)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O6/c1-6-8-11-14-26-22(31)21(19-13-10-9-12-18(19)7-2)28(15-16-29)23(32)20(17-30)27-24(33)34-25(3,4)5/h2,9-10,12-13,20-21,29-30H,6,8,11,14-17H2,1,3-5H3,(H,26,31)(H,27,33)
InChIKeyCKHNVCGFFIKKBA-UHFFFAOYSA-N
MW475.59 g/mol
LogP1.72
Rot. Bonds12

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

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18034017) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18034017
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Nametert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCCC)N(CCO)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O6/c1-6-8-11-14-26-22(31)21(19-13-10-9-12-18(19)7-2)28(15-16-29)23(32)20(17-30)27-24(33)34-25(3,4)5/h2,9-10,12-13,20-21,29-30H,6,8,11,14-17H2,1,3-5H3,(H,26,31)(H,27,33)
InChIKeyCKHNVCGFFIKKBA-UHFFFAOYSA-N
XLogP1.72
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037720
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214309
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068217
tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034019
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054535
tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049692
tert-butyl N-[1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210319
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014922
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014067
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211459
tert-butyl N-[1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041427
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037440

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18034017) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCCCCC)N(CCO)C(=O)C(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is CKHNVCGFFIKKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-6-8-11-14-26-22(31)21(19-13-10-9-12-18(19)7-2)28(15-16-29)23(32)20(17-30)27-24(33)34-25(3,4)5/h2,9-10,12-13,20-21,29-30H,6,8,11,14-17H2,1,3-5H3,(H,26,31)(H,27,33).
What are the key properties of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 475.59 g/mol, XLogP of 1.72, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18034017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).