tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate

C25H35N3O5 — CID 89285479

IUPACtert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESC=C(/C=C\C(=C/N)NC(=O)[C@@H](CC)NC(=O)OC(C)(C)C)Oc1ccc2c(c1)C(C)(C)OC2
InChIInChI=1S/C25H35N3O5/c1-8-21(28-23(30)33-24(3,4)5)22(29)27-18(14-26)11-9-16(2)32-19-12-10-17-15-31-25(6,7)20(17)13-19/h9-14,21H,2,8,15,26H2,1,3-7H3,(H,27,29)(H,28,30)/b11-9-,18-14-/t21-/m1/s1
InChIKeyTUQGRCAIUASMQD-NNTHNIEJSA-N
MW457.57 g/mol
LogP4.12
Rot. Bonds8

About tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 89285479) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID89285479
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Nametert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESC=C(/C=C\C(=C/N)NC(=O)[C@@H](CC)NC(=O)OC(C)(C)C)Oc1ccc2c(c1)C(C)(C)OC2
InChIInChI=1S/C25H35N3O5/c1-8-21(28-23(30)33-24(3,4)5)22(29)27-18(14-26)11-9-16(2)32-19-12-10-17-15-31-25(6,7)20(17)13-19/h9-14,21H,2,8,15,26H2,1,3-7H3,(H,27,29)(H,28,30)/b11-9-,18-14-/t21-/m1/s1
InChIKeyTUQGRCAIUASMQD-NNTHNIEJSA-N
XLogP4.12
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 89285479) is tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate is C=C(/C=C\C(=C/N)NC(=O)[C@@H](CC)NC(=O)OC(C)(C)C)Oc1ccc2c(c1)C(C)(C)OC2.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is TUQGRCAIUASMQD-NNTHNIEJSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-8-21(28-23(30)33-24(3,4)5)22(29)27-18(14-26)11-9-16(2)32-19-12-10-17-15-31-25(6,7)20(17)13-19/h9-14,21H,2,8,15,26H2,1,3-7H3,(H,27,29)(H,28,30)/b11-9-,18-14-/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 457.57 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[(1E,3Z)-1-amino-5-[(3,3-dimethyl-1H-2-benzofuran-5-yl)oxy]hexa-1,3,5-trien-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89285479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).