tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C29H30N4O5 — CID 18049861

IUPACtert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C29H30N4O5/c1-5-33(27(36)23(18-24(30)34)32-28(37)38-29(2,3)4)25(20-12-7-6-8-13-20)26(35)31-22-16-15-19-11-9-10-14-21(19)17-22/h1,6-17,23,25H,18H2,2-4H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyQMDJCRSOEXEVEN-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.71
Rot. Bonds8

About tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049861) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049861
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Nametert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C29H30N4O5/c1-5-33(27(36)23(18-24(30)34)32-28(37)38-29(2,3)4)25(20-12-7-6-8-13-20)26(35)31-22-16-15-19-11-9-10-14-21(19)17-22/h1,6-17,23,25H,18H2,2-4H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyQMDJCRSOEXEVEN-UHFFFAOYSA-N
XLogP3.71
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213053
tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050056
tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213143
tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055666
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049854
tert-butyl N-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049939
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049863
tert-butyl N-[1-[ethynyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032776
tert-butyl N-[4-amino-1-[cyanomethyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050191
tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049591
tert-butyl N-[4-amino-1-[butan-2-yl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053086
tert-butyl N-[4-amino-1-[[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051646

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18049861) is tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate is C#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is QMDJCRSOEXEVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-5-33(27(36)23(18-24(30)34)32-28(37)38-29(2,3)4)25(20-12-7-6-8-13-20)26(35)31-22-16-15-19-11-9-10-14-21(19)17-22/h1,6-17,23,25H,18H2,2-4H3,(H2,30,34)(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 514.58 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).