tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C28H41N3O4 — CID 18022314

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C2CC2)cc1
InChIInChI=1S/C28H41N3O4/c1-10-18(3)22(29-26(34)35-28(7,8)9)25(33)31(21-16-17-21)23(24(32)30-27(4,5)6)20-14-12-19(11-2)13-15-20/h2,12-15,18,21-23H,10,16-17H2,1,3-9H3,(H,29,34)(H,30,32)
InChIKeyMAKTWSSNDLNOPU-UHFFFAOYSA-N
MW483.65 g/mol
LogP4.55
Rot. Bonds8

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18022314) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18022314
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C2CC2)cc1
InChIInChI=1S/C28H41N3O4/c1-10-18(3)22(29-26(34)35-28(7,8)9)25(33)31(21-16-17-21)23(24(32)30-27(4,5)6)20-14-12-19(11-2)13-15-20/h2,12-15,18,21-23H,10,16-17H2,1,3-9H3,(H,29,34)(H,30,32)
InChIKeyMAKTWSSNDLNOPU-UHFFFAOYSA-N
XLogP4.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022318
tert-butyl 2-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18022325
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021744
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039415
tert-butyl 2-[[2-[cyclobutyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18023465
tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039420
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18020893
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-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042264
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021444
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022300
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18022314) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C2CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is MAKTWSSNDLNOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-10-18(3)22(29-26(34)35-28(7,8)9)25(33)31(21-16-17-21)23(24(32)30-27(4,5)6)20-14-12-19(11-2)13-15-20/h2,12-15,18,21-23H,10,16-17H2,1,3-9H3,(H,29,34)(H,30,32).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 483.65 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18022314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).