tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

C26H37N3O4 — CID 18010931

IUPACtert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NC(C)CCC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C26H37N3O4/c1-8-12-17(3)27-23(30)22(21-14-11-10-13-19(21)9-2)29(20-15-16-20)24(31)18(4)28-25(32)33-26(5,6)7/h2,10-11,13-14,17-18,20,22H,8,12,15-16H2,1,3-7H3,(H,27,30)(H,28,32)
InChIKeyCQCARAAKEWNTAJ-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.92
Rot. Bonds9

About tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010931) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18010931
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Nametert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NC(C)CCC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C26H37N3O4/c1-8-12-17(3)27-23(30)22(21-14-11-10-13-19(21)9-2)29(20-15-16-20)24(31)18(4)28-25(32)33-26(5,6)7/h2,10-11,13-14,17-18,20,22H,8,12,15-16H2,1,3-7H3,(H,27,30)(H,28,32)
InChIKeyCQCARAAKEWNTAJ-UHFFFAOYSA-N
XLogP3.92
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.92
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-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010929
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
CID 18012069
tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012078
tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046268
tert-butyl N-[1-[butan-2-yl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036011
tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029168
tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021191
tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215160
tert-butyl N-[1-[cyclopropyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033821
tert-butyl N-[1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039491
tert-butyl N-[4-amino-1-[cyclobutyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051881
tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18010931) is tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)CCC)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is CQCARAAKEWNTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-8-12-17(3)27-23(30)22(21-14-11-10-13-19(21)9-2)29(20-15-16-20)24(31)18(4)28-25(32)33-26(5,6)7/h2,10-11,13-14,17-18,20,22H,8,12,15-16H2,1,3-7H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 455.60 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).