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

C32H43N3O4 — CID 18216570

IUPACtert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)C)N(CCCCC)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H43N3O4/c1-8-10-14-21-35(28(29(36)33-23(3)4)26-19-17-24(9-2)18-20-26)30(37)27(22-25-15-12-11-13-16-25)34-31(38)39-32(5,6)7/h2,11-13,15-20,23,27-28H,8,10,14,21-22H2,1,3-7H3,(H,33,36)(H,34,38)
InChIKeyYBNRGKOVMVADMV-UHFFFAOYSA-N
MW533.71 g/mol
LogP5.39
Rot. Bonds12

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

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216570) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18216570
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)C)N(CCCCC)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H43N3O4/c1-8-10-14-21-35(28(29(36)33-23(3)4)26-19-17-24(9-2)18-20-26)30(37)27(22-25-15-12-11-13-16-25)34-31(38)39-32(5,6)7/h2,11-13,15-20,23,27-28H,8,10,14,21-22H2,1,3-7H3,(H,33,36)(H,34,38)
InChIKeyYBNRGKOVMVADMV-UHFFFAOYSA-N
XLogP5.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214290
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218040
tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate
CID 18049115
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 2-[[2-(4-ethynylphenyl)-2-[heptyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18043130
tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212869
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-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216480
tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216060
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031148
tert-butyl N-[1-[butyl-[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216570) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC(C)C)N(CCCCC)C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is YBNRGKOVMVADMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-8-10-14-21-35(28(29(36)33-23(3)4)26-19-17-24(9-2)18-20-26)30(37)27(22-25-15-12-11-13-16-25)34-31(38)39-32(5,6)7/h2,11-13,15-20,23,27-28H,8,10,14,21-22H2,1,3-7H3,(H,33,36)(H,34,38).
What are the key properties of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 533.71 g/mol, XLogP of 5.39, 12 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-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).