tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H39N3O4 — CID 18044843

IUPACtert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NC(C)C)N(CC=C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H39N3O4/c1-10-16-30(25(32)22(17-18(3)4)29-26(33)34-27(7,8)9)23(24(31)28-19(5)6)21-15-13-12-14-20(21)11-2/h2,10,12-15,18-19,22-23H,1,16-17H2,3-9H3,(H,28,31)(H,29,33)
InChIKeyAAFSDTNRMBPXKG-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.19
Rot. Bonds10

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18044843) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18044843
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Nametert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NC(C)C)N(CC=C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H39N3O4/c1-10-16-30(25(32)22(17-18(3)4)29-26(33)34-27(7,8)9)23(24(31)28-19(5)6)21-15-13-12-14-20(21)11-2/h2,10,12-15,18-19,22-23H,1,16-17H2,3-9H3,(H,28,31)(H,29,33)
InChIKeyAAFSDTNRMBPXKG-UHFFFAOYSA-N
XLogP4.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044844
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044847
tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046838
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049118
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-[4-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate
CID 18044783
tert-butyl 2-[[2-(2-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
CID 18056255
tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049688
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
tert-butyl N-[1-[cyanomethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055958
methyl 2-[[2-(2-hydroxyphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]acetate
CID 18044752
methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate
CID 18045712

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18044843) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)C)N(CC=C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is AAFSDTNRMBPXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-10-16-30(25(32)22(17-18(3)4)29-26(33)34-27(7,8)9)23(24(31)28-19(5)6)21-15-13-12-14-20(21)11-2/h2,10,12-15,18-19,22-23H,1,16-17H2,3-9H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 469.63 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18044843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).