tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C25H37N3O4S — CID 18058223

IUPACtert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C25H37N3O4S/c1-10-17-11-13-18(14-12-17)20(21(29)26-16(2)3)28(24(4,5)6)22(30)19(15-33)27-23(31)32-25(7,8)9/h1,11-14,16,19-20,33H,15H2,2-9H3,(H,26,29)(H,27,31)
InChIKeyKPYYQCPMDIKKOP-UHFFFAOYSA-N
MW475.66 g/mol
LogP3.68
Rot. Bonds7

About tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058223) has the molecular formula C25H37N3O4S and a molecular weight of 475.66 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18058223
Molecular FormulaC25H37N3O4S
Molecular Weight475.66 g/mol
Exact Mass475.25
IUPAC Nametert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C25H37N3O4S/c1-10-17-11-13-18(14-12-17)20(21(29)26-16(2)3)28(24(4,5)6)22(30)19(15-33)27-23(31)32-25(7,8)9/h1,11-14,16,19-20,33H,15H2,2-9H3,(H,26,29)(H,27,31)
InChIKeyKPYYQCPMDIKKOP-UHFFFAOYSA-N
XLogP3.68
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058225
tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215715
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059648
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060503
tert-butyl N-[1-[tert-butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035424
tert-butyl N-[1-[ethynyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055613
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059365
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057086
tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18215727
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042263
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025163
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056518

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058223) is tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is KPYYQCPMDIKKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S/c1-10-17-11-13-18(14-12-17)20(21(29)26-16(2)3)28(24(4,5)6)22(30)19(15-33)27-23(31)32-25(7,8)9/h1,11-14,16,19-20,33H,15H2,2-9H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 475.66 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).