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

C27H41N3O4 — CID 18019481

IUPACtert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NC(C)CCC)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C27H41N3O4/c1-10-15-19(4)29-24(32)23(21-17-14-13-16-20(21)11-2)30(27(8,9)12-3)22(31)18-28-25(33)34-26(5,6)7/h2,13-14,16-17,19,23H,10,12,15,18H2,1,3-9H3,(H,28,33)(H,29,32)
InChIKeyAOPWGEFSEYWKDP-UHFFFAOYSA-N
MW471.64 g/mol
LogP4.56
Rot. Bonds10

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

tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18019481) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
PubChem CID18019481
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Nametert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NC(C)CCC)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C27H41N3O4/c1-10-15-19(4)29-24(32)23(21-17-14-13-16-20(21)11-2)30(27(8,9)12-3)22(31)18-28-25(33)34-26(5,6)7/h2,13-14,16-17,19,23H,10,12,15,18H2,1,3-9H3,(H,28,33)(H,29,32)
InChIKeyAOPWGEFSEYWKDP-UHFFFAOYSA-N
XLogP4.56
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.56
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

ethyl 3-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoate
CID 18019491
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
tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019485
tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017485
ethyl 3-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18025191
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-[cyclopropyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010931
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-[2-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015836
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011500
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012925
tert-butyl N-[1-[cyanomethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044561

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate (CID 18019481) is tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)CCC)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)CC.
What is the InChIKey of tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is AOPWGEFSEYWKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-10-15-19(4)29-24(32)23(21-17-14-13-16-20(21)11-2)30(27(8,9)12-3)22(31)18-28-25(33)34-26(5,6)7/h2,13-14,16-17,19,23H,10,12,15,18H2,1,3-9H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 471.64 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).