tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate

C25H39N5O6 — CID 155726291

IUPACtert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCNC=O.Cc1cc(C#CN)cc(C(=O)NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23N3O3.C8H16N2O3/c1-12-9-13(5-6-18)11-14(10-12)15(21)19-7-8-20-16(22)23-17(2,3)4;1-8(2,3)13-7(12)10-5-4-9-6-11/h9-11H,7-8,18H2,1-4H3,(H,19,21)(H,20,22);6H,4-5H2,1-3H3,(H,9,11)(H,10,12)
InChIKeyIXYDDKDKWZBGPR-UHFFFAOYSA-N
MW505.62 g/mol
LogP1.77
Rot. Bonds8

About tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate

tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate (PubChem CID 155726291) has the molecular formula C25H39N5O6 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate
PubChem CID155726291
Molecular FormulaC25H39N5O6
Molecular Weight505.62 g/mol
Exact Mass505.29
IUPAC Nametert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCNC=O.Cc1cc(C#CN)cc(C(=O)NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23N3O3.C8H16N2O3/c1-12-9-13(5-6-18)11-14(10-12)15(21)19-7-8-20-16(22)23-17(2,3)4;1-8(2,3)13-7(12)10-5-4-9-6-11/h9-11H,7-8,18H2,1-4H3,(H,19,21)(H,20,22);6H,4-5H2,1-3H3,(H,9,11)(H,10,12)
InChIKeyIXYDDKDKWZBGPR-UHFFFAOYSA-N
XLogP1.77
TPSA160.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate
CID 144646246
N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide
CID 155330317
tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
tert-butyl N-[2-[(4-amino-3-hydroxybenzoyl)amino]ethyl]carbamate
CID 102739374
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide
CID 115999776
tert-butyl N-[4-[(4-formamidobenzoyl)amino]butyl]carbamate
CID 166946744
tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate
CID 175868125
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide
CID 115999826
methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate
CID 146312405
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate
CID 115999968

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate (CID 155726291) is tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate is CC(C)(C)OC(=O)NCCNC=O.Cc1cc(C#CN)cc(C(=O)NCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate?
The InChIKey is IXYDDKDKWZBGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3.C8H16N2O3/c1-12-9-13(5-6-18)11-14(10-12)15(21)19-7-8-20-16(22)23-17(2,3)4;1-8(2,3)13-7(12)10-5-4-9-6-11/h9-11H,7-8,18H2,1-4H3,(H,19,21)(H,20,22);6H,4-5H2,1-3H3,(H,9,11)(H,10,12).
What are the key properties of tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate?
tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate has a molecular weight of 505.62 g/mol, XLogP of 1.77, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate is sourced from PubChem (CID 155726291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).